[2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

Systemtic Name: [2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Openeye Name: [2-(3-bromoanilino)-2-oxo-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate CAS Name: (5S,7R)-3-acetamido-1-adamantanecarboxylic acid [2-(3-bromoanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-bromoanilino)-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-acetamidoadamantane-1-carboxylic acid [2-(3-bromoanilino)-2-keto-ethyl] ester Formula: C21H25BrN2O4 MolecularWeight: 449.3382

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)NC4=CC(=CC=C4)Br

Isomeric SMILES

CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C3)(C2)C(=O)OCC(=O)NC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H25BrN2O4/c1-13(25)24-21-9-14-5-15(10-21)8-20(7-14,12-21)19(27)28-11-18(26)23-17-4-2-3-16(22)6-17/h2-4,6,14-15H,5,7-12H2,1H3,(H,23,26)(H,24,25)/t14-,15+,20?,21?