methyl 1-ethyl-4-oxopiperidine-3-carboxylate

• ChemBase ID: 311708
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(C(=O)OC)C(=O)CCN(C1)CC
• Canonical SMILES: CCN1CCC(=O)C(C1)C(=O)OC
• InChI: InChI=1S/C9H15NO3/c1-3-10-5-4-8(11)7(6-10)9(12)13-2/h7H,3-6H2,1-2H3
• InChIKey: LBJQXRUNQYWMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-4-oxopiperidine-3-carboxylate
• IUPAC Traditional name: methyl 1-ethyl-4-oxopiperidine-3-carboxylate
• Synonyms: methyl 1-ethyl-4-oxo-3-piperidinecarboxylate hydrochloride

Database IDs

• CAS Number: 24318-88-5
• MDL Number: MFCD09836251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35457563
• LogD (pH = 7.4): 0.5704062
• Log P: 0.41051367
• Molar Refractivity: 48.2729 cm^3
• Polarizability: 18.976479 Å^3
• Polar Surface Area: 46.61 Å^2