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

Systemtic Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 3-methyl-2-nitro-benzoate Openeye Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 3-methyl-2-nitro-benzoate CAS Name: 3-methyl-2-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-2-nitrobenzoate Traditional Name: 3-methyl-2-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=CC=CC(=C1[N+](=O)[O-])C(=O)OCC(=O)NC(C)(C#N)C2CC2

Isomeric SMILES

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

InChI

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