tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 294020
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: O=C(N1CC(Cc2ccccc2)C(=O)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=O)C(C1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-9-15(19)14(12-18)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: UXRKAOUQKRGROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-benzyl-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate

Database IDs

• CAS Number: 193274-82-7
• MDL Number: MFCD08460960
• PubChem SID: 180679551
• PubChem CID: 44607713

CALCULATED PROPERTIES

• Acid pKa: 18.661901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1946368
• LogD (pH = 7.4): 3.1946368
• Log P: 3.1946368
• Molar Refractivity: 81.4344 cm^3
• Polarizability: 31.828821 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%