ethyl 3-oxopiperidine-4-carboxylate

• ChemBase ID: 291745
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: CCOC(=O)C1CCNCC1=O
• Canonical SMILES: CCOC(=O)C1CCNCC1=O
• InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)6-3-4-9-5-7(6)10/h6,9H,2-5H2,1H3
• InChIKey: QPXNWTGYAKMATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70637-75-1
• PubChem SID: 180677276
• PubChem CID: 3018365

CALCULATED PROPERTIES

• Acid pKa: 9.139827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6955391
• LogD (pH = 7.4): 0.24594434
• Log P: 0.07911421
• Molar Refractivity: 43.0338 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%