chempirical

1-(1,1-Dimethylethyl) 3-boronobenzoate

C11H15BO4CAS 220210-56-0222.05 g/mol

Open in Covalent MOL file
OOBHOOH
Boronic acidEster

Properties

Molecular formula
C11H15BO4
Molar mass
222.05 g/mol
Exact mass
222.1063 Da
logP
0.32Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
220210-56-0
SMILES
CC(C)(C)OC(=O)c1cccc(B(O)O)c1
InChIKey
HVJDVHCPCSZDSR-UHFFFAOYSA-N
InChI
InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7,14-15H,1-3H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzoic acid, 3-borono-, 1-(1,1-dimethylethyl) ester
  • 3-tert-Butoxycarbonylphenylboronic acid
  • (3-[[(1,1-Dimethylethyl)oxy]carbonyl]phenyl)boronic acid
  • 3-(tert-Butoxycarbonyl)benzeneboronic acid
  • (3-(tert-Butoxycarbonyl)phenyl)boronic acid
  • [3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

Work with 1-(1,1-Dimethylethyl) 3-boronobenzoate

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-(1-Methylethyl) 3-boronobenzoate342002-80-662 % similar 1-Propyl 3-boronobenzoate850568-78-459 % similar 1-(Phenylmethyl) 3-boronobenzoate380430-52-456 % similar 3-Carboxyphenylboronic acid25487-66-553 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-349 % similar (4-((tert-Butoxycarbonyl)oxy)phenyl)boronicacid380430-70-647 % similar 1,1-Dimethylethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate850568-72-847 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-846 % similar

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

Same formula

[3-(2-Ethoxycarbonylethyl)phenyl]boronic acid913835-82-2

Elsewhere

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