(2S,4S)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 806311
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: N1C[C@H](C[C@H]1C(=O)O)Cc1ccc(cc1)Br
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO2/c13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h1-4,9,11,14H,5-7H2,(H,15,16)/t9-,11-/m0/s1
• InChIKey: KBZRUYGFVGXOBD-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-(4-BROMO-BENZYL)-L-PROLINE

CALCULATED PROPERTIES

• Acid pKa: 1.1068243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14345396
• LogD (pH = 7.4): 0.14343573
• Log P: 0.14346303
• Molar Refractivity: 64.8547 cm^3
• Polarizability: 25.422512 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%