[(2S)-1-[(2,5-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [(2S)-1-[(2,5-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [(1S)-2-(2,5-dimethylanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [(1S)-2-(2,5-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H29NO4 MolecularWeight: 371.46996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)C(C)OC(=O)C23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C22H29NO4/c1-13-4-5-14(2)18(6-13)23-19(24)15(3)27-20(25)21-8-16-7-17(9-21)11-22(26,10-16)12-21/h4-6,15-17,26H,7-12H2,1-3H3,(H,23,24)/t15-,16-,17+,21?,22?/m0/s1