2,4-diethyl 3-(propan-2-yl)-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 804590
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: [nH]1c(c(c(c1)C(=O)OCC)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]cc(c1C(C)C)C(=O)OCC
• InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)9-7-14-11(10(9)8(3)4)13(16)18-6-2/h7-8,14H,5-6H2,1-4H3
• InChIKey: DKOOELBWISYCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3-(propan-2-yl)-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3-isopropyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: DIETHYL 3-ISOPROPYL-1H-PYRROLE-2,4-DICARBOXYLATE

Database IDs

• CAS Number: 651744-38-6

CALCULATED PROPERTIES

• Acid pKa: 9.46294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9386644
• LogD (pH = 7.4): 2.935109
• Log P: 2.93871
• Molar Refractivity: 68.4329 cm^3
• Polarizability: 26.054773 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%