(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799906
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1C[C@@H]([C@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
• InChIKey: XTJDGOQYFKHEJR-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3R,4S)-4-phenylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 652971-46-5(relative

CALCULATED PROPERTIES

• Acid pKa: 3.6741288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3864498
• LogD (pH = 7.4): -1.3813043
• Log P: -1.3813304
• Molar Refractivity: 52.8869 cm^3
• Polarizability: 20.840927 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee