ethyl 4-[(2R)-1-[(4-bromanyl-2-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2R)-1-[(4-bromanyl-2-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1R)-2-(4-bromo-2-fluoro-anilino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-2-(4-bromo-2-fluoro-anilino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C16H22BrFN3O3+ MolecularWeight: 403.266583

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C)C(=O)NC2=C(C=C(C=C2)Br)F

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C)C(=O)NC2=C(C=C(C=C2)Br)F

InChI

InChI=1S/C16H21BrFN3O3/c1-3-24-16(23)21-8-6-20(7-9-21)11(2)15(22)19-14-5-4-12(17)10-13(14)18/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,22)/p+1/t11-/m1/s1