methyl 4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(1H-pyrazol-5-yl)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C17H22N3O2+ MolecularWeight: 300.37548

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)C3=CC=NN3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)C3=CC=NN3

InChI

InChI=1S/C17H21N3O2/c1-22-17(21)14-6-4-13(5-7-14)11-20-10-2-3-15(12-20)16-8-9-18-19-16/h4-9,15H,2-3,10-12H2,1H3,(H,18,19)/p+1/t15-/m0/s1