[2-[3-(dimethylamino)-1-oxidanyl-propyl]-4-nitro-phenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate

Systemtic Name: [2-[3-(dimethylamino)-1-oxidanyl-propyl]-4-nitro-phenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate Openeye Name: [2-[3-(dimethylamino)-1-hydroxy-propyl]-4-nitro-phenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate CAS Name: 3-mercapto-1-pyrrolidinecarboxylic acid [2-[3-(dimethylamino)-1-hydroxypropyl]-4-nitrophenyl]methyl ester IUPAC Name: [2-[3-(dimethylamino)-1-hydroxypropyl]-4-nitrophenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate Traditional Name: 3-mercaptopyrrolidine-1-carboxylic acid [2-[3-(dimethylamino)-1-hydroxy-propyl]-4-nitro-benzyl] ester Formula: C17H25N3O5S MolecularWeight: 383.4625

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC(C1=C(C=CC(=C1)[N+](=O)[O-])COC(=O)N2CCC(C2)S)O

Isomeric SMILES

CN(C)CCC(C1=C(C=CC(=C1)[N+](=O)[O-])COC(=O)N2CCC(C2)S)O

InChI

InChI=1S/C17H25N3O5S/c1-18(2)7-6-16(21)15-9-13(20(23)24)4-3-12(15)11-25-17(22)19-8-5-14(26)10-19/h3-4,9,14,16,21,26H,5-8,10-11H2,1-2H3