(4-nitro-2-piperazin-1-ylcarbonyl-phenyl)methyl 3-sulfanylpyrrolidine-1-carboxylate

Systemtic Name: (4-nitro-2-piperazin-1-ylcarbonyl-phenyl)methyl 3-sulfanylpyrrolidine-1-carboxylate Openeye Name: [4-nitro-2-(piperazine-1-carbonyl)phenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate CAS Name: 3-mercapto-1-pyrrolidinecarboxylic acid [4-nitro-2-[oxo(1-piperazinyl)methyl]phenyl]methyl ester IUPAC Name: [4-nitro-2-(piperazine-1-carbonyl)phenyl]methyl 3-sulfanylpyrrolidine-1-carboxylate Traditional Name: 3-mercaptopyrrolidine-1-carboxylic acid [4-nitro-2-(piperazine-1-carbonyl)benzyl] ester Formula: C17H22N4O5S MolecularWeight: 394.44538

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC1S)C(=O)OCC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCNCC3

Isomeric SMILES

C1CN(CC1S)C(=O)OCC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCNCC3

InChI

InChI=1S/C17H22N4O5S/c22-16(19-7-4-18-5-8-19)15-9-13(21(24)25)2-1-12(15)11-26-17(23)20-6-3-14(27)10-20/h1-2,9,14,18,27H,3-8,10-11H2