chempirical

1-Boc-5-cyano-1H-indole-2-boronic acid

C14H15BN2O4CAS 475102-15-9286.09 g/mol

Open in Covalent MOL file
OONBOHHON
Boronic acidNitrile

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

7 names
  • 1-(1,1-Dimethylethyl) 2-borono-5-cyano-1H-indole-1-carboxylate
  • 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-Boc-5-cyano-1H-indole-2-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

1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)213318-44-670 % similar 1-(1,1-Dimethylethyl) 2-borono-5-fluoro-1H-indole-1-carboxylate352359-23-068 % similar (5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid475102-13-768 % similar 1-(tert-Butoxycarbonyl)-5-methoxy-1H-indol-2-ylboronic acid290331-71-467 % similar 1-Boc-6-chloroindole-2-boronic acid352359-22-959 % similar N-Boc-2-pyrroleboronic acid135884-31-045 % similar N-Boc-5-hydroxyindole434958-85-741 % similar 1-(1,1-Dimethylethyl) 3-boronobenzoate220210-56-038 % similar

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

Elsewhere

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