[(2S)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-nitrobenzoate

Systemtic Name: [(2S)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 2-nitrobenzoate Openeye Name: [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C18H21N3O5 MolecularWeight: 359.37644

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=CC=C2[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N(C)C1(CCCCC1)C#N)OC(=O)C2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O5/c1-13(16(22)20(2)18(12-19)10-6-3-7-11-18)26-17(23)14-8-4-5-9-15(14)21(24)25/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3/t13-/m0/s1