(3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800001
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1C[C@@H]([C@H](C1)c1c(cccc1)Br)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccccc1Br
• InChI: InChI=1S/C11H12BrNO2/c12-10-4-2-1-3-7(10)8-5-13-6-9(8)11(14)15/h1-4,8-9,13H,5-6H2,(H,14,15)/t8-,9+/m1/s1
• InChIKey: YRGSCRAWFNNSIP-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4S)-4-(2-bromophenyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1260591-01-2

CALCULATED PROPERTIES

• Acid pKa: 2.5763006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6128171
• LogD (pH = 7.4): -0.6125542
• Log P: -0.6124641
• Molar Refractivity: 60.5097 cm^3
• Polarizability: 23.675957 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee