1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C₁₇H₂₅BO₄CAS 850568-72-8304.19 g/mol

Open in Covalent MOL file

Boronic ester Ester

Properties

Molecular formula: C₁₇H₂₅BO₄
Molar mass: 304.19 g/mol
Exact mass: 304.1846 Da
logP: 2.94Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Identifiers

CAS number

850568-72-8

SMILES

CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

InChIKey

GNXLDEFJAZGNCJ-UHFFFAOYSA-N

InChI

InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3

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Names and synonyms

3 names

Benzoic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid tert-butyl ester

Work with 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

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

Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate171364-80-070 % similar tert-Butyl [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]carbamate330793-01-660 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-857 % similar tert-Butyl 4-iodobenzoate120363-13-555 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-355 % similar 1-(4-Phenylboronic acid pinacol ester)-1,2,2-triphenylethene1260865-91-554 % similar tert-Butyl 4-(bromomethyl)benzoate108052-76-251 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-051 % similar

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

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