ethyl 1-benzyl-3-oxopiperidine-4-carboxylate

• ChemBase ID: 37540
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1N(CCC(C1=O)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
• Synonyms: Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate; Ethyl 1-benzyl-3-oxo-piperidine-4-carboxylate

Database IDs

• CAS Number: 39514-19-7
• MDL Number: MFCD00044512
• PubChem SID: 161000847
• PubChem CID: 419705

CALCULATED PROPERTIES

• Acid pKa: 9.195676
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3162131
• LogD (pH = 7.4): 2.4113684
• Log P: 2.1866353
• Molar Refractivity: 72.9411 cm^3
• Polarizability: 28.534418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Boiling Point: 368.6°C
• Density: 1.154
• Refractive Index: 1.544
• Hydrophobicity(logP): 2.343

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%