methyl 5-oxomorpholine-3-carboxylate

• ChemBase ID: 801076
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C1(COCC(=O)N1)C(=O)OC
• Canonical SMILES: COC(=O)C1COCC(=O)N1
• InChI: InChI=1S/C6H9NO4/c1-10-6(9)4-2-11-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: UQKLXCZQFBAAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxomorpholine-3-carboxylate
• IUPAC Traditional name: methyl 5-oxomorpholine-3-carboxylate
• Synonyms: 5-Oxo-morpholine-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 1255098-49-7

CALCULATED PROPERTIES

• Acid pKa: 10.279328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3164315
• LogD (pH = 7.4): -1.3169327
• Log P: -1.3164251
• Molar Refractivity: 34.446 cm^3
• Polarizability: 13.908005 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%