methyl 4-(2-methoxy-2-oxoethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 79348
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: N1C(=C(C(C1=O)CC(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)CC1C(=O)NC(=C1C(=O)OC)C
• InChI: InChI=1S/C10H13NO5/c1-5-8(10(14)16-3)6(9(13)11-5)4-7(12)15-2/h6H,4H2,1-3H3,(H,11,13)
• InChIKey: NPYQVGIAZWLWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-methoxy-2-oxoethyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-(2-methoxy-2-oxoethyl)-2-methyl-5-oxo-1,4-dihydropyrrole-3-carboxylate
• Synonyms: Methyl 4,5-dihydro-4-(2-methoxy-2-oxoethyl)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 77978-74-6
• MDL Number: MFCD00173858
• PubChem SID: 162044111
• PubChem CID: 2774994

CALCULATED PROPERTIES

• Acid pKa: 9.428594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86785316
• LogD (pH = 7.4): -0.8718171
• Log P: -0.8678024
• Molar Refractivity: 54.5484 cm^3
• Polarizability: 21.06732 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-94°C

Safety Information

• Storage Warning: Irritant