tert-butyl 4-[(3S)-2,5-bis(oxidanylidene)-1-phenethyl-pyrrolidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[(3S)-2,5-bis(oxidanylidene)-1-phenethyl-pyrrolidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[(3S)-2,5-dioxo-1-phenethyl-pyrrolidin-3-yl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-2,5-dioxo-1-phenethyl-3-pyrrolidinyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(3S)-2,5-dioxo-1-phenethylpyrrolidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-2,5-diketo-1-phenethyl-pyrrolidin-3-yl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)C2CC(=O)N(C2=O)CCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)[C@H]2CC(=O)N(C2=O)CCC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-13-11-22(12-14-23)17-15-18(25)24(19(17)26)10-9-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3/p+1/t17-/m0/s1