methyl 1-methyl-4-oxopiperidine-2-carboxylate

• ChemBase ID: 275222
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(N(CCC(=O)C1)C)C(=O)OC
• Canonical SMILES: CN1CCC(=O)CC1C(=O)OC
• InChI: InChI=1S/C8H13NO3/c1-9-4-3-6(10)5-7(9)8(11)12-2/h7H,3-5H2,1-2H3
• InChIKey: SGYBQJCTUIQSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-4-oxopiperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-4-oxopiperidine-2-carboxylate
• Synonyms: methyl 1-methyl-4-oxopiperidine-2-carboxylate

Database IDs

• MDL Number: MFCD13179559
• PubChem SID: 164331132
• PubChem CID: 12958751

CALCULATED PROPERTIES

• Acid pKa: 15.615704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.035703536
• LogD (pH = 7.4): 0.008374524
• Log P: 0.008966444
• Molar Refractivity: 43.0625 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.129

Product Information

• Purity: 95%