(2S,3R)-2-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 799243
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1[C@@H]([C@@H](CC1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCN[C@@H]1c1ccccc1
• InChI: InChI=1S/C11H13NO2/c13-11(14)9-6-7-12-10(9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m1/s1
• InChIKey: DQOBFNNHIKEOLB-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2S,3R)-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (2S,3R)-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 82959-87-3; 1241684-17-2

CALCULATED PROPERTIES

• Acid pKa: 3.64551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1006261
• LogD (pH = 7.4): -1.0959234
• Log P: -1.0958762
• Molar Refractivity: 52.6031 cm^3
• Polarizability: 20.838972 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%