methyl 3-oxo-4-(4-oxopiperidin-1-yl)butanoate

• ChemBase ID: 62578
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N1(CC(=O)CC(=O)OC)CCC(=O)CC1
• Canonical SMILES: COC(=O)CC(=O)CN1CCC(=O)CC1
• InChI: InChI=1S/C10H15NO4/c1-15-10(14)6-9(13)7-11-4-2-8(12)3-5-11/h2-7H2,1H3
• InChIKey: GBEZILBDTHHNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-4-(4-oxopiperidin-1-yl)butanoate
• IUPAC Traditional name: methyl 3-oxo-4-(4-oxopiperidin-1-yl)butanoate
• Synonyms: 3-Oxo-4-(4-oxo-piperidin-1-yl)-butyric acid methyl ester

Database IDs

• MDL Number: MFCD16621791
• PubChem SID: 162028317
• PubChem CID: 46949913

CALCULATED PROPERTIES

• Acid pKa: 10.66163
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23559196
• LogD (pH = 7.4): 0.25174317
• Log P: 0.018864125
• Molar Refractivity: 53.2124 cm^3
• Polarizability: 20.932653 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false