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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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