ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 85868
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: [nH]1c(c(c(c1COC(=O)C)C(=O)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)C)COC(=O)C
• InChI: InChI=1S/C13H17NO5/c1-5-18-13(17)12-7(2)11(8(3)15)10(14-12)6-19-9(4)16/h14H,5-6H2,1-4H3
• InChIKey: RXELAUDTOWNGKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-acetyl-5-[(acetyloxy)methyl]-3-methyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 143583-56-6
• MDL Number: MFCD02090139
• PubChem SID: 162072984
• PubChem CID: 2738137

CALCULATED PROPERTIES

• Acid pKa: 9.912276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9982469
• LogD (pH = 7.4): 0.9970922
• Log P: 0.99826163
• Molar Refractivity: 68.7571 cm^3
• Polarizability: 26.181198 Å^3
• Polar Surface Area: 85.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true