(3S)-1-benzylpyrrolidine-3-carboxylic acid

• ChemBase ID: 800895
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(C[C@H](CC1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H]1CCN(C1)Cc1ccccc1
• 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
• InChIKey: RLRDUQNUBMAYDS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-benzylpyrrolidine-3-carboxylic acid
• Synonyms: (S)-1-Benzyl-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 161659-80-9

CALCULATED PROPERTIES

• Acid pKa: 3.670774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0361089
• LogD (pH = 7.4): -1.032611
• Log P: -1.0316561
• Molar Refractivity: 58.2276 cm^3
• Polarizability: 22.68055 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%