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

Systemtic Name: [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(2R,6R)-2,6-dimethylpiperidino]-2-keto-ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22N2O5S/c1-11-5-4-6-12(2)18(11)16(20)10-24-17(21)13-7-8-15(25-3)14(9-13)19(22)23/h7-9,11-12H,4-6,10H2,1-3H3/t11-,12-/m1/s1