4-tert-butyl 2-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 92993
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: [nH]1c(c(c(c1C(=O)OCC)C)C(=O)OC(C)(C)C)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H21NO4/c1-7-18-13(17)11-8(2)10(9(3)15-11)12(16)19-14(4,5)6/h15H,7H2,1-6H3
• InChIKey: XTQZSZZJWWUQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 4-tert-Butyl 2-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 98%

Database IDs

• MDL Number: MFCD03093037
• PubChem SID: 162079691
• PubChem CID: 291762

CALCULATED PROPERTIES

• Acid pKa: 10.048032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1038246
• LogD (pH = 7.4): 3.1029794
• Log P: 3.1038353
• Molar Refractivity: 73.49 cm^3
• Polarizability: 27.814497 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: Harmful/Irritant