methyl 3-oxopiperidine-4-carboxylate hydrochloride

• ChemBase ID: 292940
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: Cl.COC(=O)C1CCNCC1=O
• Canonical SMILES: COC(=O)C1CCNCC1=O.Cl
• InChI: InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-2-3-8-4-6(5)9;/h5,8H,2-4H2,1H3;1H
• InChIKey: AMWWTJSYWYVERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxopiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-oxopiperidine-4-carboxylate hydrochloride
• Synonyms: Methyl 3-oxopiperidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 1266522-92-2
• PubChem SID: 180678471
• PubChem CID: 70700945

CALCULATED PROPERTIES

• Acid pKa: 9.488123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0524641
• LogD (pH = 7.4): -0.10833212
• Log P: -0.27769375
• Molar Refractivity: 38.2852 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: 95+%