2,4-diethyl 1-amino-3-methoxy-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 814503
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: n1(c(c(c(c1)C(=O)OCC)OC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cn(c(c1OC)C(=O)OCC)N
• InChI: InChI=1S/C11H16N2O5/c1-4-17-10(14)7-6-13(12)8(9(7)16-3)11(15)18-5-2/h6H,4-5,12H2,1-3H3
• InChIKey: PGBYJSOGWLPFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 1-amino-3-methoxy-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 1-amino-3-methoxypyrrole-2,4-dicarboxylate
• Synonyms: diethyl 1-amino-3-methoxy-1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 310444-77-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2203856
• LogD (pH = 7.4): 1.22043
• Log P: 1.2204306
• Molar Refractivity: 66.6001 cm^3
• Polarizability: 24.350412 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%