[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxidanylidene-propan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(1R)-2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-1-methyl-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(2R)-1-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(1R)-2-[(2R,6R)-2,6-dimethylpiperidino]-2-keto-1-methyl-ethyl] ester Formula: C18H24N2O5S MolecularWeight: 380.45856

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(N1C(=O)C(C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1CCC[C@H](N1C(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

InChI

InChI=1S/C18H24N2O5S/c1-11-6-5-7-12(2)19(11)17(21)13(3)25-18(22)14-8-9-16(26-4)15(10-14)20(23)24/h8-13H,5-7H2,1-4H3/t11-,12-,13-/m1/s1