(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(4-tert-butoxycarbonylpiperazin-1-ium-1-yl)-2-(4-cyanophenyl)acetate CAS Name: (2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxy-oxomethyl]-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(4-tert-butoxycarbonylpiperazin-1-ium-1-yl)-2-(4-cyanophenyl)acetate Formula: C18H23N3O4 MolecularWeight: 345.39292

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)C(C2=CC=C(C=C2)C#N)C(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)[C@H](C2=CC=C(C=C2)C#N)C(=O)[O-]

InChI

InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)15(16(22)23)14-6-4-13(12-19)5-7-14/h4-7,15H,8-11H2,1-3H3,(H,22,23)/t15-/m1/s1