4-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

Systemtic Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate Openeye Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylate CAS Name: 4-(1H-benzimidazol-3-ium-2-ylthio)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-pyrrolidinecarboxylate IUPAC Name: 4-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate Traditional Name: 4-(1H-benzimidazol-3-ium-2-ylthio)-1-tert-butoxycarbonyl-pyrrolidine-2-carboxylate Formula: C17H21N3O4S MolecularWeight: 363.43134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC(CC1C(=O)[O-])SC2=[NH+]C3=CC=CC=C3N2

Isomeric SMILES

CC(C)(C)OC(=O)N1CC(CC1C(=O)[O-])SC2=[NH+]C3=CC=CC=C3N2

InChI

InChI=1S/C17H21N3O4S/c1-17(2,3)24-16(23)20-9-10(8-13(20)14(21)22)25-15-18-11-6-4-5-7-12(11)19-15/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H,21,22)