methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 72278
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: C1(=C(C(=O)N(C1)Cc1ccccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)C(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C13H13NO4/c1-18-13(17)10-8-14(12(16)11(10)15)7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3
• InChIKey: WUVITTIOKIBHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
• Synonyms: Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• PubChem SID: 162104094
• PubChem CID: 54732347

CALCULATED PROPERTIES

• Acid pKa: 6.3847446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76467943
• LogD (pH = 7.4): -0.23606358
• Log P: 0.8178944
• Molar Refractivity: 65.4422 cm^3
• Polarizability: 24.875376 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT