ethyl 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate

Systemtic Name: ethyl 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Openeye Name: ethyl 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate CAS Name: 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidin-1-iumyl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylate Traditional Name: 4-[[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-ium-1-yl]methyl]-1H-pyrazole-5-carboxylic acid ethyl ester Formula: C20H27N4O4+ MolecularWeight: 387.45278

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=NN1)C[NH+]2CCCC(C2)NC3=CC4=C(C=C3)OCCO4

Isomeric SMILES

CCOC(=O)C1=C(C=NN1)C[NH+]2CCC[C@@H](C2)NC3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C20H26N4O4/c1-2-26-20(25)19-14(11-21-23-19)12-24-7-3-4-16(13-24)22-15-5-6-17-18(10-15)28-9-8-27-17/h5-6,10-11,16,22H,2-4,7-9,12-13H2,1H3,(H,21,23)/p+1/t16-/m0/s1