benzyl 2-oxopiperidine-1-carboxylate

• ChemBase ID: 136682
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1ccc(cc1)COC(=O)N1CCCCC1=O
• Canonical SMILES: O=C1CCCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-12-8-4-5-9-14(12)13(16)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
• InChIKey: LKGMGCSFOUSKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-oxopiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-oxopiperidine-1-carboxylate
• Synonyms: 1-N-(Benzyloxycarbonyl)-2-piperidone; 1-Z-2-Piperidone

Database IDs

• CAS Number: 106412-35-5
• MDL Number: MFCD09908205
• PubChem SID: 162230952
• PubChem CID: 11096497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.197332
• LogD (pH = 7.4): 2.197332
• Log P: 2.197332
• Molar Refractivity: 62.661 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

• Density: 1.194 g/mL at 25 °C
• Refractive Index: n20/D 1.544

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H15NO3

DETAILS

Sigma Aldrich - 737534

包装
1 g in glass bottle