[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1,3-benzodioxole-5-carboxylate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1,3-benzodioxole-5-carboxylate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 1,3-benzodioxole-5-carboxylate CAS Name: 1,3-benzodioxole-5-carboxylic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate Traditional Name: piperonylic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H25NO5 MolecularWeight: 371.4269

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H25NO5/c1-12(27-20(24)16-2-3-17-18(7-16)26-11-25-17)19(23)22-21-8-13-4-14(9-21)6-15(5-13)10-21/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,21?/m1/s1