ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 92989
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: [nH]1c(cc(c1C(=O)OCC)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1cc([nH]c1C(=O)OCC)C
• InChI: InChI=1S/C13H19NO4/c1-4-17-11(15)7-6-10-8-9(3)14-12(10)13(16)18-5-2/h8,14H,4-7H2,1-3H3
• InChIKey: OTGFBIQHQGYXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-[2-(ethoxycarbonyl)ethyl]-5-methylpyrrole-2-carboxylate 98%

Database IDs

• CAS Number: 40515-75-1
• MDL Number: MFCD03093039
• PubChem SID: 162079687
• PubChem CID: 291755

CALCULATED PROPERTIES

• Acid pKa: 12.651636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1179962
• LogD (pH = 7.4): 2.117994
• Log P: 2.1179962
• Molar Refractivity: 68.0442 cm^3
• Polarizability: 26.074162 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-67.5°C

Safety Information

• Storage Warning: Irritant