tert-butyl 4-(1,3-benzoxazol-2-ylamino)-2-(1-cyanopyrrolidin-1-ium-1-yl)carbonyl-pyrrolidine-1-carboxylate

Systemtic Name: tert-butyl 4-(1,3-benzoxazol-2-ylamino)-2-(1-cyanopyrrolidin-1-ium-1-yl)carbonyl-pyrrolidine-1-carboxylate Openeye Name: tert-butyl 4-(1,3-benzoxazol-2-ylamino)-2-(1-cyanopyrrolidin-1-ium-1-carbonyl)pyrrolidine-1-carboxylate CAS Name: 4-(1,3-benzoxazol-2-ylamino)-2-[(1-cyano-1-pyrrolidin-1-iumyl)-oxomethyl]-1-pyrrolidinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(1,3-benzoxazol-2-ylamino)-2-(1-cyanopyrrolidin-1-ium-1-carbonyl)pyrrolidine-1-carboxylate Traditional Name: 4-(1,3-benzoxazol-2-ylamino)-2-(1-cyanopyrrolidin-1-ium-1-carbonyl)pyrrolidine-1-carboxylic acid tert-butyl ester Formula: C22H28N5O4+ MolecularWeight: 426.48882

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC(CC1C(=O)[N+]2(CCCC2)C#N)NC3=NC4=CC=CC=C4O3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC(CC1C(=O)[N+]2(CCCC2)C#N)NC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C22H28N5O4/c1-22(2,3)31-21(29)26-13-15(24-20-25-16-8-4-5-9-18(16)30-20)12-17(26)19(28)27(14-23)10-6-7-11-27/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,24,25)/q+1