1-Methylpyrrolidine-3-carboxylic acid
PubChem CID: 322598
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| Compound Synonyms | 1-methylpyrrolidine-3-carboxylic acid, 412281-11-9, 25712-60-1, 1-METHYL-PYRROLIDINE-3-CARBOXYLIC ACID, 3-Pyrrolidinecarboxylicacid, 1-methyl-, ACHYRANTHINE, MFCD09055221, MFCD19231885, NSC280668, SCHEMBL992118, DTXSID40948593, LJGFIWDOHOWUOY-UHFFFAOYSA-N, ALBB-004694, STK503284, AKOS005171214, CCG-210351, FM56496, NSC-280668, PB14668, PB23010, PB34995, SB36227, SY019266, SY098539, DB-013856, DB-014326, CS-0005397, EN300-57969, AB01000456-01, F0001-1164 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CNCCCC5)C=O)O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Pyrrolidine carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylpyrrolidine-3-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NO2 |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Inchi Key | LJGFIWDOHOWUOY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1-methylpyrrolidine-3-carboxylic acid, achyranthine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN(C)C |
| Compound Name | 1-Methylpyrrolidine-3-carboxylic acid |
| Exact Mass | 129.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 129.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 129.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9) |
| Smiles | CN1CCC(C1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279