[(2R)-1-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-1-oxidanylidene-propan-2-yl] adamantane-1-carboxylate

Systemtic Name: [(2R)-1-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-1-oxidanylidene-propan-2-yl] adamantane-1-carboxylate Openeye Name: [(1R)-1-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxo-ethyl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [(1R)-2-keto-1-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethyl] ester Formula: C21H23F3N2O5 MolecularWeight: 440.41293

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F)OC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

C[C@H](C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F)OC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H23F3N2O5/c1-11(31-19(28)20-8-12-4-13(9-20)6-14(5-12)10-20)18(27)25-17-3-2-15(26(29)30)7-16(17)21(22,23)24/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,25,27)/t11-,12?,13?,14?,20?/m1/s1