[(2S)-1-(4-chloranylphenoxy)-3-pyrrolidin-1-ium-1-yl-propan-2-yl] 4-methoxybenzoate

Systemtic Name: [(2S)-1-(4-chloranylphenoxy)-3-pyrrolidin-1-ium-1-yl-propan-2-yl] 4-methoxybenzoate Openeye Name: [(1S)-1-[(4-chlorophenoxy)methyl]-2-pyrrolidin-1-ium-1-yl-ethyl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S)-1-(4-chlorophenoxy)-3-(1-pyrrolidin-1-iumyl)propan-2-yl] ester IUPAC Name: [(2S)-1-(4-chlorophenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(1S)-1-[(4-chlorophenoxy)methyl]-2-pyrrolidin-1-ium-1-yl-ethyl] ester Formula: C21H25ClNO4+ MolecularWeight: 390.8805

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(=O)OC(C[NH+]2CCCC2)COC3=CC=C(C=C3)Cl

Isomeric SMILES

COC1=CC=C(C=C1)C(=O)O[C@@H](C[NH+]2CCCC2)COC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H24ClNO4/c1-25-18-8-4-16(5-9-18)21(24)27-20(14-23-12-2-3-13-23)15-26-19-10-6-17(22)7-11-19/h4-11,20H,2-3,12-15H2,1H3/p+1/t20-/m0/s1