[3-(2-Ethoxycarbonylethyl)phenyl]boronic acid

C₁₁H₁₅BO₄CAS 913835-82-2222.05 g/mol

Open in Covalent MOL file

Boronic acid Ester

Properties

Molecular formula: C₁₁H₁₅BO₄
Molar mass: 222.05 g/mol
Exact mass: 222.1063 Da
logP: -0.14Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5

Identifiers

CAS number

913835-82-2

SMILES

CCOC(=O)CCc1cccc(B(O)O)c1

InChIKey

RTJGTDXOUMFFRS-UHFFFAOYSA-N

InChI

InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3

Weigh it out

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

Names and synonyms

2 names

Benzenepropanoic acid, 3-borono-, α-ethyl ester
[3-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid

Work with [3-(2-Ethoxycarbonylethyl)phenyl]boronic acid

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 3-phenylpropanoate2021-28-563 % similar 3-(4-Bromophenyl)propionic acid ethyl ester40640-98-051 % similar Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-851 % similar Ethyl 2-furanpropanoate10031-90-046 % similar Ethyl phenylacetate101-97-345 % similar 1-(Phenylmethyl) 3-boronobenzoate380430-52-445 % similar 1-Propyl 3-boronobenzoate850568-78-445 % similar N-(Phenylmethyl)-β-alanine ethyl ester23583-21-345 % similar

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

Same formula

1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook