1,1,1-Triethyl 3-bromo-1,1,1-propanetricarboxylate

C₁₂H₁₉BrO₆CAS 71170-82-6339.18 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₂H₁₉BrO₆
Molar mass: 339.18 g/mol
Exact mass: 338.0365 Da
logP: 1.45Crippen estimate
Polar surface area: 78.9 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 8

Identifiers

CAS number

71170-82-6

SMILES

CCOC(=O)C(CCBr)(C(=O)OCC)C(=O)OCC

InChIKey

VIMWZZMUASPQPL-UHFFFAOYSA-N

InChI

InChI=1S/C12H19BrO6/c1-4-17-9(14)12(7-8-13,10(15)18-5-2)11(16)19-6-3/h4-8H2,1-3H3

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Names and synonyms

4 names

1,1,1-Propanetricarboxylic acid, 3-bromo-, 1,1,1-triethyl ester
1,1,1-Propanetricarboxylic acid, 3-bromo-, triethyl ester
Ethyl 4-bromo-2,2-dicarbethoxybutanoate
Triethyl 3-bromo-1,1,1-propanetricarboxylate

Work with 1,1,1-Triethyl 3-bromo-1,1,1-propanetricarboxylate

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

Ethyl-2,2-dimethyl-7-bromoheptanoate123469-92-156 % similar Diethyl 1,1-cyclopropanedicarboxylate1559-02-055 % similar 1,3-Diethyl 2,2-dibromopropanedioate631-22-153 % similar Ethyl 1-methylcyclopropanecarboxylate71441-76-452 % similar Ethyl 1-bromocyclobutanecarboxylate35120-18-452 % similar 1,3-Diethyl 2-bromo-2-methylpropanedioate29263-94-350 % similar Ethyl pivalate3938-95-250 % similar Ethyl 2-bromoisobutyrate600-00-050 % similar

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

Elsewhere

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