ethyl 4-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 806548
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: [nH]1cc(c(c1)CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c[nH]cc1C(=O)OCC
• InChI: InChI=1S/C11H15NO4/c1-3-15-10(13)5-8-6-12-7-9(8)11(14)16-4-2/h6-7,12H,3-5H2,1-2H3
• InChIKey: HQRMUXGEYOQXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-ethoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 4-(2-ETHOXY-2-OXOETHYL)-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 184921-34-4

CALCULATED PROPERTIES

• Acid pKa: 12.17539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5538651
• LogD (pH = 7.4): 1.5538579
• Log P: 1.5538652
• Molar Refractivity: 58.416 cm^3
• Polarizability: 22.485888 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%