(2S)-4-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 88921
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1[C@@H](CC(C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NCC(C1)c1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9?,10-/m0/s1
• InChIKey: JHHOFXBPLJDHOR-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-4-phenylpyrrolidine-2-carboxylic acid
• Synonyms: 4-Phenyl-L-proline; (2S)-2-Carboxy-4-phenylpyrrolidine; (2S)-4-Phenylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 1195728-65-4
• MDL Number: MFCD08063935
• PubChem SID: 162075817
• PubChem CID: 10313471

CALCULATED PROPERTIES

• Acid pKa: 1.9934782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0699527
• LogD (pH = 7.4): -1.0698845
• Log P: -1.0698606
• Molar Refractivity: 52.6309 cm^3
• Polarizability: 20.841036 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant