(4-nitrophenyl)methyl 2-[(3-oxidanylidenepiperazin-1-yl)methyl]-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 2-[(3-oxidanylidenepiperazin-1-yl)methyl]-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 2-[(3-oxopiperazin-1-yl)methyl]-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 4-mercapto-2-[(3-oxo-1-piperazinyl)methyl]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[(3-oxopiperazin-1-yl)methyl]-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 2-[(3-ketopiperazino)methyl]-4-mercapto-pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C17H22N4O5S MolecularWeight: 394.44538

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC(=O)N1)CC2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

Isomeric SMILES

C1CN(CC(=O)N1)CC2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

InChI

InChI=1S/C17H22N4O5S/c22-16-10-19(6-5-18-16)8-14-7-15(27)9-20(14)17(23)26-11-12-1-3-13(4-2-12)21(24)25/h1-4,14-15,27H,5-11H2,(H,18,22)