methyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate

• ChemBase ID: 62019
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1(C(=O)C)CCC(C(=O)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C11H17NO4/c1-8(13)12-5-3-9(4-6-12)10(14)7-11(15)16-2/h9H,3-7H2,1-2H3
• InChIKey: PDGSEACGTNCSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(1-acetylpiperidin-4-yl)-3-oxopropanoate
• Synonyms: 3-(1-Acetyl-piperidin-4-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143154
• PubChem SID: 162027758
• PubChem CID: 46949944

CALCULATED PROPERTIES

• Acid pKa: 10.382595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.091249384
• LogD (pH = 7.4): 0.09080428
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false