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

• ChemBase ID: 812012
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22ClNO3/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: UGKNVKLWKSPWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
• Synonyms: 1-BOC-4-(4-CHLORO-BENZOYL)-PIPERIDINE

Database IDs

• CAS Number: 209808-06-0

CALCULATED PROPERTIES

• Acid pKa: 16.217894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.521709
• LogD (pH = 7.4): 3.521709
• Log P: 3.521709
• Molar Refractivity: 86.6923 cm^3
• Polarizability: 33.697823 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%