[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate CAS Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H27NO5 MolecularWeight: 385.45348

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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)OCCO5

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C22H27NO5/c1-13(28-21(25)17-2-3-18-19(9-17)27-5-4-26-18)20(24)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,23,24)/t13-,14?,15?,16?,22?/m1/s1