O1-tert-butyl O4-[(2-fluorophenyl)methyl] 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylate bromide

Systemtic Name: O1-tert-butyl O4-[(2-fluorophenyl)methyl] 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylate bromide Openeye Name: O1-tert-butyl O4-[(2-fluorophenyl)methyl] 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylate bromide CAS Name: 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylic acid O1-tert-butyl ester O4-[(2-fluorophenyl)methyl] ester bromide IUPAC Name: 1-O-tert-butyl 4-O-[(2-fluorophenyl)methyl] 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylate bromide Traditional Name: 2,6-dimethylpiperazin-4-ium-1,4-dicarboxylic acid O1-tert-butyl ester O4-(2-fluorobenzyl) ester bromide Formula: C19H28BrFN2O4 MolecularWeight: 447.339023

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH+](CC(N1C(=O)OC(C)(C)C)C)C(=O)OCC2=CC=CC=C2F.[Br-]

Isomeric SMILES

CC1C[NH+](CC(N1C(=O)OC(C)(C)C)C)C(=O)OCC2=CC=CC=C2F.[Br-]

InChI

InChI=1S/C19H27FN2O4.BrH/c1-13-10-21(11-14(2)22(13)18(24)26-19(3,4)5)17(23)25-12-15-8-6-7-9-16(15)20;/h6-9,13-14H,10-12H2,1-5H3;1H