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

Systemtic Name: tert-butyl 2-(hydroxymethyl)-4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 2-(hydroxymethyl)-4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate CAS Name: 2-(hydroxymethyl)-4-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(hydroxymethyl)-4-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 4-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]-2-methylol-piperazine-1-carboxylic acid tert-butyl ester Formula: C19H25N3O6S MolecularWeight: 423.4833

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1CO)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1CO)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O6S/c1-19(2,3)28-18(25)21-9-8-20(11-14(21)12-23)17(24)7-5-13-4-6-16(29)15(10-13)22(26)27/h4-7,10,14,23,29H,8-9,11-12H2,1-3H3/b7-5+