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

• ChemBase ID: 265258
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)CC(=O)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC(=O)C
• InChI: InChI=1S/C12H19NO4/c1-3-17-12(16)10-4-6-13(7-5-10)11(15)8-9(2)14/h10H,3-8H2,1-2H3
• InChIKey: GCQOFFVMMOBQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01001295
• PubChem SID: 164321168
• PubChem CID: 3107398

CALCULATED PROPERTIES

• Acid pKa: 10.658628
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21472742
• LogD (pH = 7.4): 0.21449123
• Log P: 0.21473043
• Molar Refractivity: 62.0541 cm^3
• Polarizability: 24.216213 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.321

Product Information

• Purity: 95%