1-(1,1-Dimethylethyl) 2-borono-5-cyano-1H-indole-1-carboxylate

C₁₄H₁₅BN₂O₄CAS 475102-15-9286.09 g/mol

Open in Covalent MOL file

Alcohol Nitrile

Properties

Molecular formula: C₁₄H₁₅BN₂O₄
Molar mass: 286.09 g/mol
Exact mass: 286.1125 Da
logP: 0.98Crippen estimate
Polar surface area: 95.5 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 1

Identifiers

CAS number

475102-15-9

SMILES

CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C#N)ccc21

InChIKey

AJWYBPNMPKTRDV-UHFFFAOYSA-N

InChI

InChI=1S/C14H15BN2O4/c1-14(2,3)21-13(18)17-11-5-4-9(8-16)6-10(11)7-12(17)15(19)20/h4-7,19-20H,1-3H3

Weigh it out

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

Names and synonyms

6 names

1H-Indole-1-carboxylic acid, 2-borono-5-cyano-, 1-(1,1-dimethylethyl) ester
[N-(tert-Butoxycarbonyl)-5-cyanoindol-2-yl]boronic acid
[1-(tert-Butoxycarbonyl)-5-cyanoindol-2-yl]boronic acid
(1-Boc-5-cyanoindol-2-yl)boronic acid
[5-Cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
(1-(tert-Butoxycarbonyl)-5-cyano-1H-indol-2-yl)boronic acid

Work with 1-(1,1-Dimethylethyl) 2-borono-5-cyano-1H-indole-1-carboxylate

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

Elsewhere

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