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

Systemtic Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-methyl-4-pyrazolyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(3-chlorobenzyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H27ClN3O2+ MolecularWeight: 376.90028

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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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(11-16-6-4-7-18(21)10-16)8-5-9-24(15-20)14-17-12-22-23(2)13-17/h4,6-7,10,12-13H,3,5,8-9,11,14-15H2,1-2H3/p+1/t20-/m0/s1