tert-butyl (3R)-3-(2-piperidin-1-ium-1-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3R)-3-(2-piperidin-1-ium-1-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3R)-3-(2-piperidin-1-ium-1-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3R)-3-[oxo-[2-(1-piperidin-1-iumyl)ethylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3R)-3-(2-piperidin-1-ium-1-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3R)-3-(2-piperidin-1-ium-1-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C22H34N3O3+ MolecularWeight: 388.52366

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC[NH+]3CCCCC3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)NCC[NH+]3CCCCC3

InChI

InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-16-18-10-6-5-9-17(18)15-19(25)20(26)23-11-14-24-12-7-4-8-13-24/h5-6,9-10,19H,4,7-8,11-16H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1