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

Systemtic Name: methyl 4-[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl]oxy-3-nitro-benzoate Openeye Name: methyl 4-[(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 4-[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate Traditional Name: 4-[(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethoxy]-3-nitro-benzoic acid methyl ester Formula: C21H26N2O6 MolecularWeight: 402.44094

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC4=C(C=C(C=C4)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC4=C(C=C(C=C4)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O6/c1-12(29-18-4-3-16(20(25)28-2)8-17(18)23(26)27)19(24)22-21-9-13-5-14(10-21)7-15(6-13)11-21/h3-4,8,12-15H,5-7,9-11H2,1-2H3,(H,22,24)/t12-,13?,14?,15?,21?/m1/s1