methyl 2-(4-oxopiperidin-1-yl)acetate

• ChemBase ID: 271137
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(CC(=O)OC)CCC(=O)CC1
• Canonical SMILES: COC(=O)CN1CCC(=O)CC1
• InChI: InChI=1S/C8H13NO3/c1-12-8(11)6-9-4-2-7(10)3-5-9/h2-6H2,1H3
• InChIKey: WWLVHJAXNZPGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxopiperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-oxopiperidin-1-yl)acetate
• Synonyms: methyl 2-(4-oxopiperidin-1-yl)acetate

Database IDs

• MDL Number: MFCD09936134
• PubChem SID: 164327047
• PubChem CID: 22609829

CALCULATED PROPERTIES

• Acid pKa: 18.392685
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24448355
• LogD (pH = 7.4): -0.20353766
• Log P: -0.20298985
• Molar Refractivity: 43.3172 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%