[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate

Systemtic Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 4-methyl-3-nitro-benzoate Openeye Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [2-[1-adamantyl(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)N(CCC#N)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-15-3-4-19(10-20(15)26(29)30)22(28)31-14-21(27)25(6-2-5-24)23-11-16-7-17(12-23)9-18(8-16)13-23/h3-4,10,16-18H,2,6-9,11-14H2,1H3