methyl (2R)-2-[[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate

Systemtic Name: methyl (2R)-2-[[1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate Openeye Name: methyl (2R)-2-[[1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetate CAS Name: (2R)-2-[[[1-[(4-hydroxy-3-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-oxomethyl]amino]-2-phenylacetic acid methyl ester IUPAC Name: methyl (2R)-2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenylacetate Traditional Name: (2R)-2-phenyl-2-[(1-vanillylpiperidin-1-ium-4-carbonyl)amino]acetic acid methyl ester Formula: C23H29N2O5+ MolecularWeight: 413.48676

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)C(=O)NC(C3=CC=CC=C3)C(=O)OC)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH+]2CCC(CC2)C(=O)N[C@H](C3=CC=CC=C3)C(=O)OC)O

InChI

InChI=1S/C23H28N2O5/c1-29-20-14-16(8-9-19(20)26)15-25-12-10-18(11-13-25)22(27)24-21(23(28)30-2)17-6-4-3-5-7-17/h3-9,14,18,21,26H,10-13,15H2,1-2H3,(H,24,27)/p+1/t21-/m1/s1