The compound of dimethyl trans-3-(2-bromophenyl)-2-methylisoxazolidine-4,5-dicarboxylate has been synthesized and characterized by IR, H-1-NMR, C-13-NMR, 2D-NMR (COSY, NOESY, HMQC, HMBC) and UV-vis. spectroscopy techniques and single-crystal X-ray diffraction (XRD). The biological activities of the title compound have been investigated in detail. The new compound crystallizes in monoclinic, space group C2/c with a = 26.9263(10), b = 7.0970(2), c = 19.8554(7) angstrom, and beta = 126.630(2)degrees. In addition to the single crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential and frontier molecular orbital analysis of the title compound in the ground state have been calculated by Density Functional Theory (DFT) method.