chempirical

2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C14H21NO4CAS 86770-31-2267.32 g/mol

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OONHOO
Ester

Properties

Molecular formula
C14H21NO4
Molar mass
267.32 g/mol
Exact mass
267.1471 Da
logP
2.76Crippen estimate
Polar surface area
68.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
86770-31-2
SMILES
CCOC(=O)c1c(C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIKey
CJXJFSNESZDOGK-UHFFFAOYSA-N
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

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Names and synonyms

4 names
  • 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-(1,1-dimethylethyl) 4-ethyl ester
  • 2-tert-Butyloxycarbonyl-3,5-dimethyl-4-ethoxycarbonylpyrrole
  • 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-tert-butyl ester 4-ethyl ester
  • 2-tert-Butyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Work with 2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate94461-44-679 % similar 2,4-Dimethyl-3,5-dicarbethoxypyrrole2436-79-576 % similar Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate2386-26-764 % similar 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid5442-91-164 % similar Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate2199-59-960 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-145 % similar Vegf receptor 2 kinase inhibitor I15966-93-544 % similar Ethyl 5-methylpyrrole-2-carboxylate3284-51-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate54278-10-3 3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate632-93-9 Diethofencarb87130-20-9

Elsewhere

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