4-(4,4,5,5-Tetramethyl-(1,3,2)dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid ethyl ester

C₁₅H₂₅BO₄CAS 1049004-32-1280.17 g/mol

Open in Covalent MOL file

Alkene Boronic ester Ester

Properties

Molecular formula: C₁₅H₂₅BO₄
Molar mass: 280.17 g/mol
Exact mass: 280.1846 Da
logP: 2.91Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1049004-32-1

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)C(=O)OCC

InChIKey

ZREZDODZGZVRBD-UHFFFAOYSA-N

InChI

InChI=1S/C15H25BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h9,11H,6-8,10H2,1-5H3

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Names and synonyms

1 names

4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid ethyl ester

Work with 4-(4,4,5,5-Tetramethyl-(1,3,2)dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid ethyl ester

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 4-oxocyclohexanecarboxylate17159-79-445 % similar Ethyl cyclobutanecarboxylate14924-53-945 % similar Ethyl cyclopent-3-enecarboxylate21622-01-544 % similar Ethyl cyclohexanecarboxylate3289-28-944 % similar Ethyl cyclopropanecarboxylate4606-07-944 % similar Ethyl 3-oxocyclopentane-1-carboxylate5400-79-343 % similar Ethyl 3-oxocyclohexanecarboxylate33668-25-642 % similar 2-(Cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane141091-37-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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