[(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-yl-propan-2-yl] 4-fluoranylbenzoate

Systemtic Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-yl-propan-2-yl] 4-fluoranylbenzoate Openeye Name: [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-piperidin-1-ium-1-yl-ethyl] 4-fluorobenzoate CAS Name: 4-fluorobenzoic acid [(2S)-1-(4-tert-butylphenoxy)-3-(1-piperidin-1-iumyl)propan-2-yl] ester IUPAC Name: [(2S)-1-(4-tert-butylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-yl] 4-fluorobenzoate Traditional Name: 4-fluorobenzoic acid [(1S)-1-[(4-tert-butylphenoxy)methyl]-2-piperidin-1-ium-1-yl-ethyl] ester Formula: C25H33FNO3+ MolecularWeight: 414.532823

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC(C[NH+]2CCCCC2)OC(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCCCC2)OC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C25H32FNO3/c1-25(2,3)20-9-13-22(14-10-20)29-18-23(17-27-15-5-4-6-16-27)30-24(28)19-7-11-21(26)12-8-19/h7-14,23H,4-6,15-18H2,1-3H3/p+1/t23-/m0/s1