methyl 6-oxopiperidine-2-carboxylate

• ChemBase ID: 276354
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1C(=O)CCCC1C(=O)OC
• Canonical SMILES: COC(=O)C1CCCC(=O)N1
• InChI: InChI=1S/C7H11NO3/c1-11-7(10)5-3-2-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: UKQLYCSMIVXPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxopiperidine-2-carboxylate
• IUPAC Traditional name: methyl 6-oxopiperidine-2-carboxylate
• Synonyms: methyl 6-oxopiperidine-2-carboxylate

Database IDs

• CAS Number: 111479-60-8
• MDL Number: MFCD11111644
• PubChem SID: 164332264
• PubChem CID: 10487127

CALCULATED PROPERTIES

• Acid pKa: 11.113905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29920793
• LogD (pH = 7.4): -0.29928133
• Log P: -0.29920697
• Molar Refractivity: 37.4579 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.272

Product Information

• Purity: 95%; 98%