ethyl 3-methoxy-4-oxopiperidine-1-carboxylate

• ChemBase ID: 813628
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1(=O)CCN(CC1OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(=O)C(C1)OC
• InChI: InChI=1S/C9H15NO4/c1-3-14-9(12)10-5-4-7(11)8(6-10)13-2/h8H,3-6H2,1-2H3
• InChIKey: WDPDIPXYVCLBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methoxy-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: ethyl 3-methoxy-4-oxopiperidine-1-carboxylate
• Synonyms: N-CARBETHOXY-3-METHOXY-4-PIPERIDONE

Database IDs

• CAS Number: 83863-72-3

CALCULATED PROPERTIES

• Acid pKa: 17.480246
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30409425
• LogD (pH = 7.4): 0.30409425
• Log P: 0.30409425
• Molar Refractivity: 49.1963 cm^3
• Polarizability: 19.348028 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%