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

• ChemBase ID: 802781
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: n1(c(c(c(c1)C(=O)OCC)C(C)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cn(c(c1C(C)C)C(=O)OCC)N
• InChI: InChI=1S/C13H20N2O4/c1-5-18-12(16)9-7-15(14)11(10(9)8(3)4)13(17)19-6-2/h7-8H,5-6,14H2,1-4H3
• InChIKey: WKFNNWZZKSHUBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 651744-39-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6230698
• LogD (pH = 7.4): 2.6231105
• Log P: 2.623111
• Molar Refractivity: 74.3277 cm^3
• Polarizability: 27.200113 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%