[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-nitro-benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-5-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-chloro-5-nitro-benzoate CAS Name: 2-chloro-5-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate Traditional Name: 2-chloro-5-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H23ClN2O5 MolecularWeight: 406.86002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O5/c1-11(28-19(25)16-7-15(23(26)27)2-3-17(16)21)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,22,24)/t11-,12?,13?,14?,20?/m1/s1