Molecule ID: 9843787

IUPAC Name: [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide

Description: The molecule is a glycopyrronium bromide that has (2S,3R)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2R,3S)-glycopyrronium bromide.

SMILES: C[N+]1(C)CC[C@@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1.[Br-]

SELFIES: [C][N+1][Branch1][C][C][C][C][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1].[Br-1]

InChI: InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19-;/m1./s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: nan