(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid

• ChemBase ID: 806300
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1C[C@H](C[C@H]1C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-/m0/s1
• InChIKey: JQVMMZMKXGQVGQ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-BENZYL-L-PROLINE

Database IDs

• CAS Number: 82087-73-8

CALCULATED PROPERTIES

• Acid pKa: 2.1154444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62542015
• LogD (pH = 7.4): -0.6253056
• Log P: -0.6252887
• Molar Refractivity: 57.2319 cm^3
• Polarizability: 22.606915 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%