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

Systemtic Name: methyl (2S)-2-[[1-[(3-bromanyl-4-methoxy-phenyl)methyl]piperidin-1-ium-4-yl]carbonylamino]-2-phenyl-ethanoate Openeye Name: methyl (2S)-2-[[1-[(3-bromo-4-methoxy-phenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetate CAS Name: (2S)-2-[[[1-[(3-bromo-4-methoxyphenyl)methyl]-4-piperidin-1-iumyl]-oxomethyl]amino]-2-phenylacetic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2-phenylacetate Traditional Name: (2S)-2-[[1-(3-bromo-4-methoxy-benzyl)piperidin-1-ium-4-carbonyl]amino]-2-phenyl-acetic acid methyl ester Formula: C23H28BrN2O4+ MolecularWeight: 476.38342

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H27BrN2O4/c1-29-20-9-8-16(14-19(20)24)15-26-12-10-18(11-13-26)22(27)25-21(23(28)30-2)17-6-4-3-5-7-17/h3-9,14,18,21H,10-13,15H2,1-2H3,(H,25,27)/p+1/t21-/m0/s1