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

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H23ClN2O5 MolecularWeight: 406.86002

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23ClN2O5/c1-11(28-19(25)15-2-3-16(21)17(7-15)23(26)27)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