1,3-diethyl 4-oxopiperidine-1,3-dicarboxylate

• ChemBase ID: 248080
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: C1(CN(C(=O)OCC)CCC1=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)C(C1)C(=O)OCC
• InChI: InChI=1S/C11H17NO5/c1-3-16-10(14)8-7-12(6-5-9(8)13)11(15)17-4-2/h8H,3-7H2,1-2H3
• InChIKey: AOGHILIGDLQRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 4-oxopiperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 4-oxopiperidine-1,3-dicarboxylate
• Synonyms: 1,3-diethyl 4-oxopiperidine-1,3-dicarboxylate

Database IDs

• PubChem SID: 164303990
• PubChem CID: 12414567

CALCULATED PROPERTIES

• Acid pKa: 10.310083
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84683377
• LogD (pH = 7.4): 0.84631085
• Log P: 0.6135071
• Molar Refractivity: 58.9163 cm^3
• Polarizability: 23.137419 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.356

Product Information

• Purity: 95%