chempirical

3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

C11H18BNO3CAS 832114-00-8223.08 g/mol

Open in Covalent MOL file
NOBOO
Boronic ester

Properties

Molecular formula
C11H18BNO3
Molar mass
223.08 g/mol
Exact mass
223.1380 Da
Melting point
99–101 °C
logP
1.59Crippen estimate
Polar surface area
44.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
832114-00-8
SMILES
Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey
CVLHETBAROWASE-UHFFFAOYSA-N
InChI
InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3

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Names and synonyms

6 names
  • Isoxazole, 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
  • 2-(3,5-Dimethylisoxazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
  • 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
  • (3,5-Dimethylisoxazol-4-yl)boronic acid pinacol ester
  • 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
  • 3,5-Dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

Work with 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

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

1,3,5-Trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole844891-04-945 % similar 3-Methylpyrazole-4-boronic acid pinacol ester936250-20-340 % similar 2-Methylpyridine-3-boronic acid pinacol ester1012084-56-839 % similar 1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester1046832-21-638 % similar 4-Iodo-3,5-dimethylisoxazole10557-85-437 % similar 4-Bromo-3,5-dimethylisoxazole10558-25-537 % similar 3,5-Dimethyl-4-isoxazolemethanol19788-36-434 % similar 4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-534 % similar

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

Elsewhere

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