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

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H27N3O5 MolecularWeight: 401.45618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)NC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)NC)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O5/c1-12(29-20(26)16-3-4-17(22-2)18(8-16)24(27)28)19(25)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,12-15,22H,5-7,9-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,21?/m1/s1