[2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(3S)-3-methylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(3S)-3-methyl-1-piperidyl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(3S)-3-methyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[(3S)-3-methylpiperidino]ethyl] ester Formula: C16H20N2O5S MolecularWeight: 352.4054

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C16H20N2O5S/c1-11-4-3-7-17(9-11)15(19)10-23-16(20)12-5-6-14(24-2)13(8-12)18(21)22/h5-6,8,11H,3-4,7,9-10H2,1-2H3/t11-/m0/s1