[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(3R,5R)-3,5-dimethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(3R,5R)-3,5-dimethylpiperidino]-2-keto-ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

InChI

InChI=1S/C17H22N2O5S/c1-11-6-12(2)9-18(8-11)16(20)10-24-17(21)13-4-5-15(25-3)14(7-13)19(22)23/h4-5,7,11-12H,6,8-10H2,1-3H3/t11-,12-/m1/s1