(3R,5R)-3,5-dihydroxy-1-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolidin-2-one
PubChem CID: 14779023
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1C1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | OCC=CCOC5N[C@H]O)C[C@H]C5=O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CCCN1C1CCCO1 |
| Classyfire Subclass | N-alkylpyrrolidines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-3,5-dihydroxy-1-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolidin-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCN1C1C=CCO1 |
| Inchi Key | UQDNRNARHGVYKC-UMPGHQJDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | fulvanine a |
| Esol Class | Highly soluble |
| Functional Groups | CC1=CCOC1N1C(=O)CC[C@H]1O, CO |
| Compound Name | (3R,5R)-3,5-dihydroxy-1-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolidin-2-one |
| Exact Mass | 215.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 215.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 215.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H13NO5/c11-4-5-1-2-15-9(5)10-7(13)3-6(12)8(10)14/h1,6-7,9,11-13H,2-4H2/t6-,7-,9?/m1/s1 |
| Smiles | C1C=C(C(O1)N2[C@@H](C[C@H](C2=O)O)O)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729