tert-butyl 4-(4-cyanophenyl)carbonyl-1-pyrrolidin-1-ylcarbonyl-piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-(4-cyanophenyl)carbonyl-1-pyrrolidin-1-ylcarbonyl-piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-(4-cyanobenzoyl)-1-(pyrrolidine-1-carbonyl)piperazin-1-ium-1-carboxylate CAS Name: 4-[(4-cyanophenyl)-oxomethyl]-1-[oxo(1-pyrrolidinyl)methyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-cyanobenzoyl)-1-(pyrrolidine-1-carbonyl)piperazin-1-ium-1-carboxylate Traditional Name: 4-(4-cyanobenzoyl)-1-(pyrrolidine-1-carbonyl)piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C22H29N4O4+ MolecularWeight: 413.49006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C(=O)C2=CC=C(C=C2)C#N)C(=O)N3CCCC3

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C(=O)C2=CC=C(C=C2)C#N)C(=O)N3CCCC3

InChI

InChI=1S/C22H29N4O4/c1-22(2,3)30-21(29)26(20(28)25-10-4-5-11-25)14-12-24(13-15-26)19(27)18-8-6-17(16-23)7-9-18/h6-9H,4-5,10-15H2,1-3H3/q+1