Pyrrolidine
PubChem CID: 31268
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| Compound Synonyms | PYRROLIDINE, 123-75-1, Tetrahydro pyrrole, Tetrahydropyrrole, Azacyclopentane, Azolidine, Tetramethylenimine, Butylenimine, Perhydropyrrole, Prolamine, 1-Azacyclopentane, Pyrrolidine ring, Pyrrole, tetrahydro-, Tetramethyleneimine, FEMA No. 3523, NSC 62781, CCRIS 6688, HSDB 120, UNII-LJU5627FYV, EINECS 204-648-7, LJU5627FYV, MFCD00005249, BRN 0102395, CHEBI:33135, AI3-24117, NSC-62781, CHEMBL22830, DTXSID3059559, EC 204-648-7, 5-20-01-00162 (Beilstein Handbook Reference), tetrahydropyrrol, pyrrolidin, UN1922, pyrolidine, pyrollidine, pyrroldine, pyrrolodine, Pirrolidine, Pyrrollidine, (s)-pyrrolidine, 14-pyrrolidine, Pyrrolidine, FG, Pyrrole, tetrahydro, Pyrrolidine, 99%, Pyrrolidinepyrrolidine, Pyrrolidine, >=99%, PYRROLIDINE [MI], 1-Pyrrolidinobutyronitrile, WLN: T5MTJ, PYRROLIDINE [FHFI], PYRROLIDINE [HSDB], NCIOpen2_007788, UPCMLD00WV-121, pyrrolidine LT phase at 135K, pyrrolidine LT phase at 205K, Pyrrolidine, distilled in glass, DTXCID6033796, FEMA 3523, Pyrrolidine - HT phase at 165K, Pyrrolidine - HT phase at 207K, NSC62781, STR00030, BDBM50026437, STL182845, Azacyclopentane, Azolidine, Butylenimine, AKOS000119098, FP27355, UN 1922, Pyrrolidine, puriss. p.a., >=99.0%, Pyrrolidine, analytical reference material, DB-000672, NS00005827, P0576, Pyrrolidine - low temperature phase at 135K, Pyrrolidine - low temperature phase at 205K, Pyrrolidine [UN1922] [Flammable liquid], EN300-18294, Pyrrolidine - high temperature phase at 165K, Pyrrolidine - high temperature phase at 207K, Pyrrolidine, >=99.5%, purified by redistillation, Q408898, InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H, Z57834050, F2190-0325, 204-648-7, 89014-29-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCN5 |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Pyrrolidines |
| Description | Prolamins are a group of plant storage proteins having a high proline content and found in the seeds of cereal grains: wheat (gliadin), barley (hordein), rye (secalin), corn (zein) and as a minor protein, avenin in oats. They are characterised by a high glutamine and proline content and are generally soluble only in strong alcohol solutions. Some prolamins, notably gliadin, and similar proteins found in the tribe Triticeae (see Triticeae glutens) may induce coeliac disease in genetically predisposed individuals. |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 22.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q05941, Q7Z2H8 |
| Iupac Name | pyrrolidine |
| Prediction Hob | 1.0 |
| Class | Pyrrolidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1006 |
| Xlogp | 0.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H9N |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWRDLPDLKQPQOW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.918 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | -0.353 |
| Synonyms | 1-Azacyclopentane, Azacyclopentane, Azolidine, Butylenimine, Perhydropyrrole, Prolamine, Tetrahydropyrrole, Tetramethylenimine, FEMA 3523, Pyrrolidine hydrochloride, prolamin, prolamine, prolamines, pyrrolidine, pyrrolidine ring, pyrrollidine |
| Esol Class | Very soluble |
| Functional Groups | CNC |
| Compound Name | Pyrrolidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 71.0735 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 71.0735 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 71.12 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.5707625999999999 |
| Inchi | InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 |
| Smiles | C1CCNC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolidines |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Capparis Decidua (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eleusine Coracana (Plant) Rel Props:Reference:ISBN:9788172362140 - 6. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 7. Outgoing r'ship
FOUND_INto/from Manilkara Zapota (Plant) Rel Props:Reference:ISBN:9788172361150 - 8. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9788172362140 - 10. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14008519 - 11. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150 - 12. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Reference:ISBN:9788172362140 - 13. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21582144 - 14. Outgoing r'ship
FOUND_INto/from Prosopis Cineraria (Plant) Rel Props:Reference:ISBN:9788172363178 - 15. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362140 - 16. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731 - 17. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788172363130 - 18. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all