methyl 1-(3-oxobutanoyl)piperidine-4-carboxylate

• ChemBase ID: 265254
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)CC(=O)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC(=O)C
• InChI: InChI=1S/C11H17NO4/c1-8(13)7-10(14)12-5-3-9(4-6-12)11(15)16-2/h9H,3-7H2,1-2H3
• InChIKey: RNJIAZNZYCFTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-oxobutanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-oxobutanoyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(3-oxobutanoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09812747
• PubChem SID: 164321164
• PubChem CID: 18072004

CALCULATED PROPERTIES

• Acid pKa: 10.658628
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14208055
• LogD (pH = 7.4): -0.14231673
• Log P: -0.14207752
• Molar Refractivity: 57.3055 cm^3
• Polarizability: 22.389555 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.85

Product Information

• Purity: 95%