[2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [2-(1-adamantylcarbamoylamino)-2-oxidanylidene-ethyl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [2-(1-adamantylcarbamoylamino)-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [2-[[(1-adamantylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [2-(1-adamantylcarbamoylamino)-2-keto-ethyl] ester Formula: C22H27N3O8 MolecularWeight: 461.46508

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(=O)OCC(=O)NC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-])OC

InChI

InChI=1S/C22H27N3O8/c1-31-17-6-15(16(25(29)30)7-18(17)32-2)20(27)33-11-19(26)23-21(28)24-22-8-12-3-13(9-22)5-14(4-12)10-22/h6-7,12-14H,3-5,8-11H2,1-2H3,(H2,23,24,26,28)