[(2S)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [(2S)-1-[(1-cyanocyclohexyl)-methyl-amino]-1-oxidanylidene-propan-2-yl] 4-chloranyl-2-nitro-benzoate Openeye Name: [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-1-methyl-2-oxo-ethyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [(1S)-2-[(1-cyanocyclohexyl)-methyl-amino]-2-keto-1-methyl-ethyl] ester Formula: C18H20ClN3O5 MolecularWeight: 393.8215

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20ClN3O5/c1-12(16(23)21(2)18(11-20)8-4-3-5-9-18)27-17(24)14-7-6-13(19)10-15(14)22(25)26/h6-7,10,12H,3-5,8-9H2,1-2H3/t12-/m0/s1