ethyl 6-oxopiperidine-3-carboxylate

• ChemBase ID: 280671
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)OCC)CNC(=O)CC1
• Canonical SMILES: CCOC(=O)C1CCC(=O)NC1
• InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)6-3-4-7(10)9-5-6/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: GWORLJZWUFKLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-oxopiperidine-3-carboxylate
• Synonyms: ethyl 6-oxopiperidine-3-carboxylate

Database IDs

• CAS Number: 146059-76-9
• MDL Number: MFCD13179490
• PubChem SID: 180666202
• PubChem CID: 15386078

CALCULATED PROPERTIES

• Acid pKa: 14.381873
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25368667
• LogD (pH = 7.4): -0.2536867
• Log P: -0.25368664
• Molar Refractivity: 42.4625 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%; 95+%