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

Systemtic Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1-isopropylpyrazol-4-yl)methyl]-3-(o-tolylmethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-methylphenyl)methyl]-1-[(1-propan-2-yl-4-pyrazolyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1-isopropylpyrazol-4-yl)methyl]-3-(2-methylbenzyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H34N3O2+ MolecularWeight: 384.53496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H33N3O2/c1-5-28-22(27)23(13-21-10-7-6-9-19(21)4)11-8-12-25(17-23)15-20-14-24-26(16-20)18(2)3/h6-7,9-10,14,16,18H,5,8,11-13,15,17H2,1-4H3/p+1/t23-/m0/s1