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

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 3-methyl-4-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O5 MolecularWeight: 386.44154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OC(C)C(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O[C@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O5/c1-12-5-17(3-4-18(12)23(26)27)20(25)28-13(2)19(24)22-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-5,13-16H,6-11H2,1-2H3,(H,22,24)/t13-,14?,15?,16?,21?/m1/s1