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

• ChemBase ID: 800007
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1C[C@H]([C@@H](C1)c1cc(ccc1)Br)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNC[C@H]1c1cccc(c1)Br
• InChI: InChI=1S/C11H12BrNO2/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: IETUAIGPGMFFRV-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1047651-74-0

CALCULATED PROPERTIES

• Acid pKa: 2.599764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61284095
• LogD (pH = 7.4): -0.61253494
• Log P: -0.6124572
• Molar Refractivity: 60.5097 cm^3
• Polarizability: 23.67525 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee