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

Systemtic Name: [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-keto-ethyl] ester Formula: C22H28N2O5 MolecularWeight: 400.46812

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O5/c1-13-5-18(3-4-19(13)24(27)28)21(26)29-12-20(25)23-14(2)22-9-15-6-16(10-22)8-17(7-15)11-22/h3-5,14-17H,6-12H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,22?/m1/s1