methyl 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N2O4/c1-25-21(24)16-6-4-15(5-7-16)12-23-10-2-3-18(13-23)22-17-8-9-19-20(11-17)27-14-26-19/h4-9,11,18,22H,2-3,10,12-14H2,1H3/p+1/t18-/m0/s1