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

• ChemBase ID: 63798
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: C1N(C(=O)OC(C)(C)C)CCC(c2ccc(Br)cc2)(N)C1
• Canonical SMILES: O=C(N1CCC(CC1)(N)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-15(2,3)21-14(20)19-10-8-16(18,9-11-19)12-4-6-13(17)7-5-12/h4-7H,8-11,18H2,1-3H3
• InChIKey: TYRPHFVVJIVRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-(4-bromophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-(4-bromophenyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-amino-4-(4-bromophenyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 917925-62-3
• MDL Number: MFCD11847939
• PubChem SID: 162029537
• PubChem CID: 49760828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27269158
• LogD (pH = 7.4): 0.63933516
• Log P: 2.7184868
• Molar Refractivity: 87.1953 cm^3
• Polarizability: 34.184338 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%