[(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [(2S)-1-[(4-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [(1S)-1-methyl-2-(4-methylanilino)-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [(1S)-2-keto-1-methyl-2-(p-toluidino)ethyl] ester Formula: C21H26BrNO3 MolecularWeight: 420.34004

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26BrNO3/c1-13-3-5-17(6-4-13)23-18(24)14(2)26-19(25)20-8-15-7-16(9-20)11-21(22,10-15)12-20/h3-6,14-16H,7-12H2,1-2H3,(H,23,24)/t14-,15-,16+,20?,21?/m0/s1