chempirical

Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H25NO4CAS 94461-44-6295.38 g/mol

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NHOOOO
Ester

Properties

Molecular formula
C16H25NO4
Molar mass
295.38 g/mol
Exact mass
295.1784 Da
logP
3.54Crippen estimate
Polar surface area
68.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

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
94461-44-6
SMILES
CC1=C(NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
InChIKey
KQSCGNZQARWILK-UHFFFAOYSA-N
InChI
InChI=1S/C16H25NO4/c1-9-11(13(18)20-15(3,4)5)10(2)17-12(9)14(19)21-16(6,7)8/h17H,1-8H3

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Names and synonyms

1 names
  • Di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Work with Di-(tert-butyl) 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

2-(1,1-Dimethylethyl) 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate86770-31-279 % similar 2,4-Dimethyl-3,5-dicarbethoxypyrrole2436-79-556 % similar Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate2386-26-747 % similar 4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid5442-91-147 % similar Ethyl 2-formyl-3,5-dimethylpyrrole-4-carboxylate2199-59-943 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-839 % similar tert-Butyl 2,6-dichloroisonicotinate75308-46-236 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-036 % similar

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

Same formula

tert-Butyl ((2R,3R)-3-(benzyloxy)-1-hydroxybutan-2-yl)carbamate133565-43-2 Boc-O-benzyl-D-threoninol168034-31-9 N-Phenylaza-15-crown-566750-10-5 Esmolol81147-92-4

Elsewhere

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