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

Systemtic Name: [2-oxidanylidene-2-[4-(propanoylamino)phenyl]ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [2-oxo-2-[4-(1-oxopropylamino)phenyl]ethyl] ester IUPAC Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [2-keto-2-(4-propionamidophenyl)ethyl] ester Formula: C22H26BrNO4 MolecularWeight: 448.35014

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br

Isomeric SMILES

CCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br

InChI

InChI=1S/C22H26BrNO4/c1-2-19(26)24-17-5-3-16(4-6-17)18(25)12-28-20(27)21-8-14-7-15(9-21)11-22(23,10-14)13-21/h3-6,14-15H,2,7-13H2,1H3,(H,24,26)/t14-,15+,21?,22?