tert-butyl 3-morpholin-4-ylcarbonyl-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate

Systemtic Name: tert-butyl 3-morpholin-4-ylcarbonyl-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate Openeye Name: tert-butyl 3-(morpholine-4-carbonyl)-1-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxylate CAS Name: 1-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-3-[4-morpholinyl(oxo)methyl]-2-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-(morpholine-4-carbonyl)-1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxylate Traditional Name: 1-[2-(4-mercapto-3-nitro-phenyl)acryloyl]-3-(morpholine-4-carbonyl)piperazine-2-carboxylic acid tert-butyl ester Formula: C23H30N4O7S MolecularWeight: 506.5719

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1C(NCCN1C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-])C(=O)N3CCOCC3

Isomeric SMILES

CC(C)(C)OC(=O)C1C(NCCN1C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-])C(=O)N3CCOCC3

InChI

InChI=1S/C23H30N4O7S/c1-14(15-5-6-17(35)16(13-15)27(31)32)20(28)26-8-7-24-18(19(26)22(30)34-23(2,3)4)21(29)25-9-11-33-12-10-25/h5-6,13,18-19,24,35H,1,7-12H2,2-4H3