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

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-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] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C22H26ClNO5 MolecularWeight: 419.89854

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C34CC5CC(C3)CC(C5)(C4)Cl

Isomeric SMILES

C[C@H](C(=O)NCC1=CC2=C(C=C1)OCO2)OC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Cl

InChI

InChI=1S/C22H26ClNO5/c1-13(19(25)24-10-14-2-3-17-18(5-14)28-12-27-17)29-20(26)21-6-15-4-16(7-21)9-22(23,8-15)11-21/h2-3,5,13,15-16H,4,6-12H2,1H3,(H,24,25)/t13-,15-,16+,21?,22?/m1/s1