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

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-ethoxy-3-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-ethoxy-3-nitro-benzoate CAS Name: 4-ethoxy-3-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate Traditional Name: 4-ethoxy-3-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H28N2O6 MolecularWeight: 416.46752

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)OC(C)C(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)O[C@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C22H28N2O6/c1-3-29-19-5-4-17(9-18(19)24(27)28)21(26)30-13(2)20(25)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,13-16H,3,6-8,10-12H2,1-2H3,(H,23,25)/t13-,14?,15?,16?,22?/m1/s1