tert-butyl 4-(4-bromobenzoyl)piperidine-1-carboxylate

• ChemBase ID: 68781
• Molecular Formular: C17H22BrNO3
• Molecular Mass: 368.26548
• Monoisotopic Mass: 367.07830557
• SMILES: N1(CCC(CC1)C(=O)c1ccc(cc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Br)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-10-8-13(9-11-19)15(20)12-4-6-14(18)7-5-12/h4-7,13H,8-11H2,1-3H3
• InChIKey: CJXZBFPDZDHCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromobenzoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromobenzoyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Bromobenzoyl)piperidine; 1-BOC-4-(4-BROMO-BENZOYL)-PIPERIDINE

Database IDs

• CAS Number: 439811-37-7
• MDL Number: MFCD04114991
• PubChem SID: 162034511
• PubChem CID: 22890526

CALCULATED PROPERTIES

• Acid pKa: 16.220348
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6864169
• LogD (pH = 7.4): 3.6864169
• Log P: 3.6864169
• Molar Refractivity: 89.5103 cm^3
• Polarizability: 34.600002 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%