[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C20H26N4O5 MolecularWeight: 402.44424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCC2)[N+](=O)[O-]

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H26N4O5/c1-14(2)20(3,13-21)22-18(25)12-29-19(26)15-7-8-16(17(11-15)24(27)28)23-9-5-4-6-10-23/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,22,25)/t20-/m0/s1