ethyl (3R)-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3R)-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-3-benzyl-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-3-benzyl-1-[(5-ethoxycarbonyl-1H-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-3-benzyl-1-[(5-carbethoxy-1H-pyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)(CC3=CC=CC=C3)C(=O)OCC

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@](C2)(CC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C22H29N3O4/c1-3-28-20(26)19-18(14-23-24-19)15-25-12-8-11-22(16-25,21(27)29-4-2)13-17-9-6-5-7-10-17/h5-7,9-10,14H,3-4,8,11-13,15-16H2,1-2H3,(H,23,24)/p+1/t22-/m1/s1