tert-butyl 4-benzoylpiperidine-1-carboxylate

• ChemBase ID: 52589
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1(C(=O)C2CCN(CC2)C(=O)OC(C)(C)C)ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-9-14(10-12-18)15(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: ITLCXSHKUNNAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-benzoylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-benzoylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-benzoylpiperidine-1-carboxylate

Database IDs

• CAS Number: 193217-39-9
• MDL Number: MFCD09832216
• PubChem SID: 162057352
• PubChem CID: 10827307

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.9176643
• LogD (pH = 7.4): 2.9176643
• Log P: 2.9176643
• Molar Refractivity: 81.8875 cm^3
• Polarizability: 31.808836 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.261072
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%