[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C16H18N4O5 MolecularWeight: 346.33792

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

Isomeric SMILES

C[C@](C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]

InChI

InChI=1S/C16H18N4O5/c1-16(9-17,11-4-5-11)19-14(21)8-25-15(22)10-3-6-12(18-2)13(7-10)20(23)24/h3,6-7,11,18H,4-5,8H2,1-2H3,(H,19,21)/t16-/m0/s1