2,3-dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate

• ChemBase ID: 72277
• Molecular Formular: C8H9NO6
• Molecular Mass: 215.16016
• Monoisotopic Mass: 215.04298701
• SMILES: C1(=C(C(=O)NC1C(=O)OC)O)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(=O)C(=C1C(=O)OC)O
• InChI: InChI=1S/C8H9NO6/c1-14-7(12)3-4(8(13)15-2)9-6(11)5(3)10/h4,10H,1-2H3,(H,9,11)
• InChIKey: FMPGHFCUGMZZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl 4-hydroxy-5-oxo-1,2-dihydropyrrole-2,3-dicarboxylate
• Synonyms: Dimethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-2,3-dicarboxylate

Database IDs

• PubChem SID: 162104301
• PubChem CID: 54734632

CALCULATED PROPERTIES

• Acid pKa: 5.892566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4420403
• LogD (pH = 7.4): -2.811269
• Log P: -1.2944211
• Molar Refractivity: 46.5319 cm^3
• Polarizability: 18.154362 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT