1-tert-butyl 2-methyl 4-propanoyl-1H-pyrrole-1,2-dicarboxylate

• ChemBase ID: 42818
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: n1(c(cc(c1)C(=O)CC)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cn1C(=O)OC(C)(C)C)C(=O)CC
• InChI: InChI=1S/C14H19NO5/c1-6-11(16)9-7-10(12(17)19-5)15(8-9)13(18)20-14(2,3)4/h7-8H,6H2,1-5H3
• InChIKey: KZFDHRVFQGGUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 4-propanoyl-1H-pyrrole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 4-propanoylpyrrole-1,2-dicarboxylate
• Synonyms: 1-(tert-Butyl) 2-methyl 4-propionyl-1H-pyrrole-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD12025869
• PubChem SID: 162047581
• PubChem CID: 40148065

CALCULATED PROPERTIES

• Acid pKa: 15.961917
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2278514
• LogD (pH = 7.4): 2.2278514
• Log P: 2.2278514
• Molar Refractivity: 72.4488 cm^3
• Polarizability: 28.059254 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%