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

• ChemBase ID: 309345
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)OC)C(=O)CCN(C1)C
• Canonical SMILES: COC(=O)C1CN(C)CCC1=O
• InChI: InChI=1S/C8H13NO3/c1-9-4-3-7(10)6(5-9)8(11)12-2/h6H,3-5H2,1-2H3
• InChIKey: BKCOINBLEJIZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13221-89-1
• MDL Number: MFCD03447989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47815958
• LogD (pH = 7.4): 0.2516495
• Log P: 0.053705726
• Molar Refractivity: 43.5243 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 46.61 Å^2