[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate CAS Name: 4-(3,5-dimethyl-1-pyrazolyl)benzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate Traditional Name: 4-(3,5-dimethylpyrazol-1-yl)benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C25H31N3O3 MolecularWeight: 421.53194

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OC(C)C(=O)NC34CC5CC(C3)CC(C5)C4)C

Isomeric SMILES

CC1=CC(=NN1C2=CC=C(C=C2)C(=O)O[C@H](C)C(=O)NC34CC5CC(C3)CC(C5)C4)C

InChI

InChI=1S/C25H31N3O3/c1-15-8-16(2)28(27-15)22-6-4-21(5-7-22)24(30)31-17(3)23(29)26-25-12-18-9-19(13-25)11-20(10-18)14-25/h4-8,17-20H,9-14H2,1-3H3,(H,26,29)/t17-,18?,19?,20?,25?/m1/s1