tert-butyl 4-(3-bromophenyl)piperidine-1-carboxylate

• ChemBase ID: 800923
• Molecular Formular: C16H22BrNO2
• Molecular Mass: 340.25538
• Monoisotopic Mass: 339.08339095
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-9-7-12(8-10-18)13-5-4-6-14(17)11-13/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: SDAPURUFUOOCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-bromophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-bromophenyl)piperidine-1-carboxylate
• Synonyms: 4-(3-Bromo-phenyl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 886362-62-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.130256
• LogD (pH = 7.4): 4.130256
• Log P: 4.130256
• Molar Refractivity: 84.0969 cm^3
• Polarizability: 32.657646 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%