[2-oxidanylidene-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] ester IUPAC Name: [2-oxo-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethyl] ester Formula: C20H26N2O5S MolecularWeight: 406.49584

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2CC(C1)(CN2C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])C)C

Isomeric SMILES

C[C@@]12C[C@@H](CC(C1)(C)C)N(C2)C(=O)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H26N2O5S/c1-19(2)8-14-9-20(3,11-19)12-21(14)17(23)10-27-18(24)13-5-6-16(28-4)15(7-13)22(25)26/h5-7,14H,8-12H2,1-4H3/t14-,20-/m1/s1