methyl 3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]benzoate

Systemtic Name: methyl 3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]benzoate Openeye Name: methyl 3-[[(3S)-1-(2-pyridylmethyl)piperidin-1-ium-3-yl]carbamoyl]benzoate CAS Name: 3-[oxo-[[(3S)-1-(2-pyridinylmethyl)-3-piperidin-1-iumyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-yl]carbamoyl]benzoate Traditional Name: 3-[[(3S)-1-(2-pyridylmethyl)piperidin-1-ium-3-yl]carbamoyl]benzoic acid methyl ester Formula: C20H24N3O3+ MolecularWeight: 354.42286

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C(=O)NC2CCC[NH+](C2)CC3=CC=CC=N3

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C(=O)N[C@H]2CCC[NH+](C2)CC3=CC=CC=N3

InChI

InChI=1S/C20H23N3O3/c1-26-20(25)16-7-4-6-15(12-16)19(24)22-18-9-5-11-23(14-18)13-17-8-2-3-10-21-17/h2-4,6-8,10,12,18H,5,9,11,13-14H2,1H3,(H,22,24)/p+1/t18-/m0/s1