methyl 3-oxopiperidine-2-carboxylate hydrochloride

• ChemBase ID: 801042
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: Cl.C1CCNC(C1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1NCCCC1=O.Cl
• InChI: InChI=1S/C7H11NO3.ClH/c1-11-7(10)6-5(9)3-2-4-8-6;/h6,8H,2-4H2,1H3;1H
• InChIKey: ZUAWUSFFJKIJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxopiperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-oxopiperidine-2-carboxylate hydrochloride
• Synonyms: 3-Oxo-piperidine-2-carboxylic acid methyl ester hydrochloride

CALCULATED PROPERTIES

• Acid pKa: 10.227918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.021554703
• LogD (pH = 7.4): -0.018767137
• Log P: -0.01805459
• Molar Refractivity: 37.9736 cm^3
• Polarizability: 15.320761 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%