[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxidanylidene-propan-2-yl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [(1R)-2-(1,3-benzodioxol-5-ylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H24BrNO5 MolecularWeight: 450.32296

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)C34CC5CC(C3)CC(C5)(C4)Br

Isomeric SMILES

C[C@H](C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Br

InChI

InChI=1S/C21H24BrNO5/c1-12(18(24)23-15-2-3-16-17(5-15)27-11-26-16)28-19(25)20-6-13-4-14(7-20)9-21(22,8-13)10-20/h2-3,5,12-14H,4,6-11H2,1H3,(H,23,24)/t12-,13-,14+,20?,21?/m1/s1