ethyl 3-(4-oxopiperidin-1-yl)propanoate

• ChemBase ID: 268215
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(CCC(=O)OCC)CCC(=O)CC1
• Canonical SMILES: CCOC(=O)CCN1CCC(=O)CC1
• InChI: InChI=1S/C10H17NO3/c1-2-14-10(13)5-8-11-6-3-9(12)4-7-11/h2-8H2,1H3
• InChIKey: KYBGYVYGAHECAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-oxopiperidin-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-oxopiperidin-1-yl)propanoate
• Synonyms: ethyl 3-(4-oxopiperidin-1-yl)propanoate

Database IDs

• MDL Number: MFCD14631395
• PubChem SID: 164324125
• PubChem CID: 11984242

CALCULATED PROPERTIES

• Acid pKa: 17.921795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5067178
• LogD (pH = 7.4): 0.35458738
• Log P: 0.39083084
• Molar Refractivity: 52.7652 cm^3
• Polarizability: 20.8086 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%