(S)-1-Benzyl-pyrrolidine-3-carboxylic acid
PubChem CID: 1514328
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| Compound Synonyms | 161659-80-9, (S)-1-BENZYL-PYRROLIDINE-3-CARBOXYLIC ACID, (3S)-1-benzylpyrrolidine-3-carboxylic acid, (S)-1-N-BENZYL-BETA-PROLINE, 3-pyrrolidinecarboxylic acid, 1-(phenylmethyl)-, (3s)-, 3-Pyrrolidinecarboxylicacid, 1-(phenylmethyl)-, (3S)-, (S)-1-Benzyl-pyrrolidine-3-carboxylicacid, MFCD04115301, SCHEMBL9037650, DTXSID10363855, AKOS015912646, TS-02936, CS-0005411, A883071 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1-benzylpyrrolidine-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C12H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLRDUQNUBMAYDS-NSHDSACASA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.07 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.86 |
| Compound Name | (S)-1-Benzyl-pyrrolidine-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6687933999999999 |
| Inchi | InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1 |
| Smiles | C1CN(C[C@H]1C(=O)O)CC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients