[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] adamantane-2-carboxylate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] adamantane-2-carboxylate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] adamantane-2-carboxylate CAS Name: 2-adamantanecarboxylic acid [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] adamantane-2-carboxylate Traditional Name: adamantane-2-carboxylic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C22H27NO5 MolecularWeight: 385.45348

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3C4CC5CC(C4)CC3C5

Isomeric SMILES

C[C@H](C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C22H27NO5/c1-12(21(24)23-10-13-2-3-18-19(9-13)27-11-26-18)28-22(25)20-16-5-14-4-15(7-16)8-17(20)6-14/h2-3,9,12,14-17,20H,4-8,10-11H2,1H3,(H,23,24)/t12-,14?,15?,16?,17?,20?/m1/s1