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

Systemtic Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(3-methoxyphenyl)methyl]-1-[(1-methyl-4-pyrazolyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-m-anisyl-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN(N=C2)C)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN(N=C2)C)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C21H29N3O3/c1-4-27-20(25)21(12-17-7-5-8-19(11-17)26-3)9-6-10-24(16-21)15-18-13-22-23(2)14-18/h5,7-8,11,13-14H,4,6,9-10,12,15-16H2,1-3H3/p+1/t21-/m0/s1