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Tert -butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate has three groups: indoline, boronate and  tert -butylcarbonyl, which is an important pharmaceutical intermediate. The target compound is obtained from 5-bromoindole as raw material. The compound was confirmed by  1 H NMR,  13 C NMR, MS and FT-IR. DFT is used to computationally optimize the structure of compounds. The crystallographic analysis of its structure was carried out by X-ray single crystal diffraction. The results show that the DFT-optimized structure matches the crystal structure determined by X-ray single crystal diffraction. The molecular electrostatic potential and frontier molecular orbital of the compound were studied by DFT, revealing physicochemical properties of the compound.

Synthesis, crystal structure and DFT study of tert -butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate