ethyl (3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O2/c1-3-25-19(24)20(13-17-8-5-4-6-9-17)10-7-11-23(15-20)14-18-12-16(2)21-22-18/h4-6,8-9,12H,3,7,10-11,13-15H2,1-2H3,(H,21,22)/p+1/t20-/m0/s1