tert-butyl 4-oxo-3-phenylpiperidine-1-carboxylate

• ChemBase ID: 50348
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-9-14(18)13(11-17)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
• InChIKey: SIZBVZFDWNCKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxo-3-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxo-3-phenylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-oxo-3-phenyl-1-piperidinecarboxylate

Database IDs

• CAS Number: 632352-56-8
• MDL Number: MFCD08669341
• PubChem SID: 162055111
• PubChem CID: 23643714

CALCULATED PROPERTIES

• Acid pKa: 14.899614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7500682
• LogD (pH = 7.4): 2.7500682
• Log P: 2.7500682
• Molar Refractivity: 76.8334 cm^3
• Polarizability: 29.98716 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false