methyl 4-oxopiperidine-1-carboxylate

• ChemBase ID: 261297
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)OC)CCC(=O)CC1
• Canonical SMILES: COC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C7H11NO3/c1-11-7(10)8-4-2-6(9)3-5-8/h2-5H2,1H3
• InChIKey: HOEOMWYFJBSYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11129088
• PubChem SID: 164317207
• PubChem CID: 121606

CALCULATED PROPERTIES

• Acid pKa: 18.640951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.019318266
• LogD (pH = 7.4): 0.019318266
• Log P: 0.019318266
• Molar Refractivity: 38.3583 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%