ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1-methylpyrazol-4-yl)methyl]-3-(o-tolylmethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-methylphenyl)methyl]-1-[(1-methyl-4-pyrazolyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methylbenzyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30N3O2+ MolecularWeight: 356.4818

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN(N=C2)C)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN(N=C2)C)CC3=CC=CC=C3C

InChI

InChI=1S/C21H29N3O2/c1-4-26-20(25)21(12-19-9-6-5-8-17(19)2)10-7-11-24(16-21)15-18-13-22-23(3)14-18/h5-6,8-9,13-14H,4,7,10-12,15-16H2,1-3H3/p+1/t21-/m0/s1