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

• ChemBase ID: 70212
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3
• InChIKey: CJXJFSNESZDOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2-tert-butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate; 3,5-Dimethylpyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester; 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 98%; 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER 4-ETHYL ESTER

Database IDs

• CAS Number: 86770-31-2
• MDL Number: MFCD02179394
• PubChem SID: 162035935
• PubChem CID: 4347660

CALCULATED PROPERTIES

• Acid pKa: 10.051387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1038246
• LogD (pH = 7.4): 3.1029859
• Log P: 3.1038353
• Molar Refractivity: 73.49 cm^3
• Polarizability: 27.81449 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%