(2S,4S)-4-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 806307
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: N1(C[C@H](C[C@H]1C(=O)O)Cc1ccc(cc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc(cc1)C[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)8-11-4-6-13(18)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H,20,21)/t12-,14-/m0/s1
• InChIKey: QZQORNWXNRXMOS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[(4-bromophenyl)methyl]-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-1-BOC-4-(4-BROMOBENZYL)-L-PROLINE

CALCULATED PROPERTIES

• Acid pKa: 3.3866937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.797857
• LogD (pH = 7.4): 0.49190912
• Log P: 3.8981497
• Molar Refractivity: 89.8498 cm^3
• Polarizability: 35.131073 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%