[2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [2-(3,4-dimethylanilino)-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [2-(3,4-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [2-(3,4-dimethylanilino)-2-keto-ethyl] ester Formula: C21H26BrNO3 MolecularWeight: 420.34004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26BrNO3/c1-13-3-4-17(5-14(13)2)23-18(24)11-26-19(25)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h3-5,15-16H,6-12H2,1-2H3,(H,23,24)/t15-,16+,20?,21?