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

Systemtic Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C16H17N3O5 MolecularWeight: 331.32328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)NC(C)(C#N)C2CC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)[N+](=O)[O-]

InChI

InChI=1S/C16H17N3O5/c1-10-7-11(3-6-13(10)19(22)23)15(21)24-8-14(20)18-16(2,9-17)12-4-5-12/h3,6-7,12H,4-5,8H2,1-2H3,(H,18,20)/t16-/m1/s1