O1-tert-butyl O3-methyl 4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1,3-dicarboxylate

Systemtic Name: O1-tert-butyl O3-methyl 4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1,3-dicarboxylate Openeye Name: O1-tert-butyl O3-methyl 4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1,3-dicarboxylate CAS Name: 4-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]piperazine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester IUPAC Name: 1-O-tert-butyl 3-O-methyl 4-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1,3-dicarboxylate Traditional Name: 4-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-1,3-dicarboxylic acid O1-tert-butyl ester O3-methyl ester Formula: C20H25N3O7S MolecularWeight: 451.4934

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)OC)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)OC)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O7S/c1-20(2,3)30-19(26)21-9-10-22(15(12-21)18(25)29-4)17(24)8-6-13-5-7-16(31)14(11-13)23(27)28/h5-8,11,15,31H,9-10,12H2,1-4H3/b8-6+