[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-(dimethylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-(dimethylamino)-3-nitro-benzoate CAS Name: 4-(dimethylamino)-3-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate Traditional Name: 4-(dimethylamino)-3-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H29N3O5 MolecularWeight: 415.48276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)N(C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H29N3O5/c1-13(20(26)23-22-10-14-6-15(11-22)8-16(7-14)12-22)30-21(27)17-4-5-18(24(2)3)19(9-17)25(28)29/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,23,26)/t13-,14?,15?,16?,22?/m1/s1