methyl 3-oxopiperidine-4-carboxylate

• ChemBase ID: 292939
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: COC(=O)C1CCNCC1=O
• Canonical SMILES: COC(=O)C1CCNCC1=O
• InChI: InChI=1S/C7H11NO3/c1-11-7(10)5-2-3-8-4-6(5)9/h5,8H,2-4H2,1H3
• InChIKey: YFKSAOBUUKYFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179023-37-1
• PubChem SID: 180678470
• PubChem CID: 23553384

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+%