(3S,4R)-4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 297961
• Molecular Formular: C16H20BrNO4
• Molecular Mass: 370.2383
• Monoisotopic Mass: 369.05757013
• SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: MXJJJGPIDKFWKX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (±)-trans-N-Boc-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid; (+/-)-反式-N-Boc-4-(4-溴苯基)吡咯烷-3-羧酸

Database IDs

• MDL Number: MFCD07363505
• PubChem SID: 180683492
• PubChem CID: 7145891

CALCULATED PROPERTIES

• Acid pKa: 3.693622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3373252
• LogD (pH = 7.4): -0.16573818
• Log P: 3.1422935
• Molar Refractivity: 85.5048 cm^3
• Polarizability: 33.31265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%