[8-methyl-6-nitroso-8-propan-2-yl-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate

Systemtic Name: [8-methyl-6-nitroso-8-propan-2-yl-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate Openeye Name: [8-isopropyl-8-methyl-6-nitroso-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate CAS Name: 3-hydroxy-2-phenylpropanoic acid [8-methyl-6-nitroso-8-propan-2-yl-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] ester IUPAC Name: [8-methyl-6-nitroso-8-propan-2-yl-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate Traditional Name: 3-hydroxy-2-phenyl-propionic acid [8-isopropyl-8-methyl-6-nitroso-6-(trifluoromethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] ester Formula: C21H28F3N2O4+ MolecularWeight: 429.45323

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[N+]1(C2CC(CC1C(C2)(C(F)(F)F)N=O)OC(=O)C(CO)C3=CC=CC=C3)C

Isomeric SMILES

CC(C)[N+]1(C2CC(CC1C(C2)(C(F)(F)F)N=O)OC(=O)C(CO)C3=CC=CC=C3)C

InChI

InChI=1S/C21H28F3N2O4/c1-13(2)26(3)15-9-16(10-18(26)20(11-15,25-29)21(22,23)24)30-19(28)17(12-27)14-7-5-4-6-8-14/h4-8,13,15-18,27H,9-12H2,1-3H3/q+1