(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 799971
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: N1C[C@H]([C@@H](C1)c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClNO2/c12-8-3-1-2-7(4-8)9-5-13-6-10(9)11(14)15/h1-4,9-10,13H,5-6H2,(H,14,15)/t9-,10+/m0/s1
• InChIKey: BJGWYFRCQPUPCO-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1047651-80-8

CALCULATED PROPERTIES

• Acid pKa: 3.1969693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7788758
• LogD (pH = 7.4): -0.7772559
• Log P: -0.77720034
• Molar Refractivity: 57.6917 cm^3
• Polarizability: 22.730282 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee