methyl 5-(acetyloxy)-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 79356
• Molecular Formular: C12H15NO6
• Molecular Mass: 269.2506
• Monoisotopic Mass: 269.08993721
• SMILES: [nH]1c(c(c(c1OC(=O)C)CC(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(OC(=O)C)[nH]c(c1C(=O)OC)C
• InChI: InChI=1S/C12H15NO6/c1-6-10(12(16)18-4)8(5-9(15)17-3)11(13-6)19-7(2)14/h13H,5H2,1-4H3
• InChIKey: WMWNASFQDAVRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(acetyloxy)-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 5-(acetyloxy)-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrole-3-carboxylate
• Synonyms: methyl 5-(acetyloxy)-4-(2-methoxy-2-oxoethyl)-2-methyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 77978-85-9
• MDL Number: MFCD00828993
• PubChem SID: 162044119
• PubChem CID: 2774999

CALCULATED PROPERTIES

• Acid pKa: 8.734173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7361404
• LogD (pH = 7.4): 0.7191537
• Log P: 0.7363625
• Molar Refractivity: 64.4542 cm^3
• Polarizability: 25.106041 Å^3
• Polar Surface Area: 94.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true