tert-butyl (2S)-2-benzyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 92433
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: N1([C@H](CC(=O)CC1)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCN([C@H](C1)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)12-14(18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m0/s1
• InChIKey: LQBXEVOJCOQNTJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-benzyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-benzyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl (2R)-2-benzyl-4-oxopiperidine-1-carboxylate; (2R)-2-Benzyl-4-oxopiperidine, N-BOC protected 97%

Database IDs

• MDL Number: MFCD08056346
• PubChem SID: 162079131
• PubChem CID: 26600770

CALCULATED PROPERTIES

• Acid pKa: 18.571356
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1461792
• LogD (pH = 7.4): 3.1461792
• Log P: 3.1461792
• Molar Refractivity: 81.2017 cm^3
• Polarizability: 31.828707 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant