benzyl 3-oxopiperidine-1-carboxylate

• ChemBase ID: 65476
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(CCCC(=O)C1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
• InChIKey: ALXLNFWWLXCXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-oxopiperidine-1-carboxylate
• Synonyms: 1-N-Cbz-3-piperidone; 3-Oxo-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 61995-20-8
• MDL Number: MFCD03001723
• PubChem SID: 162031215
• PubChem CID: 1514169

CALCULATED PROPERTIES

• Acid pKa: 18.541252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7954398
• LogD (pH = 7.4): 1.7954398
• Log P: 1.7954398
• Molar Refractivity: 63.0265 cm^3
• Polarizability: 24.470201 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 384°C
• Density: 1.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%