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

• ChemBase ID: 252030
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(C(=O)OCC)C(=O)CCN(C1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)Cc1ccccc1
• InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
• InChIKey: ROSZJQBQGFBFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
• Synonyms: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate

Database IDs

• CAS Number: 41276-30-6
• MDL Number: MFCD00792540
• PubChem SID: 164307940
• PubChem CID: 102624

CALCULATED PROPERTIES

• Acid pKa: 10.691279
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6224496
• LogD (pH = 7.4): 2.3395002
• Log P: 2.1349869
• Molar Refractivity: 72.8855 cm^3
• Polarizability: 28.53442 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%