ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 249903
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C1(=C(CC(=O)N1c1ccc(cc1)OC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1=C(N)N(C(=O)C1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H16N2O4/c1-3-20-14(18)11-8-12(17)16(13(11)15)9-4-6-10(19-2)7-5-9/h4-7H,3,8,15H2,1-2H3
• InChIKey: KGAKKSIYQPGMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4H-pyrrole-3-carboxylate
• Synonyms: ethyl 2-amino-1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD03477670
• PubChem SID: 164305813
• PubChem CID: 2354002

CALCULATED PROPERTIES

• Acid pKa: 11.725669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9682965
• LogD (pH = 7.4): 0.968302
• Log P: 0.9683229
• Molar Refractivity: 81.9414 cm^3
• Polarizability: 27.901943 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%