[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride

C20H23Cl3N2O5 — CID 158548061

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 158548061) has the molecular formula C20H23Cl3N2O5 and a molecular weight of 477.77 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride
• PubChem CID: 158548061
• Molecular Formula: C20H23Cl3N2O5
• Molecular Weight: 477.77 g/mol
• Exact Mass: 476.07
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2CCCN2)cc1OC.Cl
• InChI: InChI=1S/C20H22Cl2N2O5.ClH/c1-27-17-6-5-12(8-19(17)28-2)18(29-20(25)16-4-3-7-23-16)9-13-14(21)10-24(26)11-15(13)22;/h5-6,8,10-11,16,18,23H,3-4,7,9H2,1-2H3;1H/t16-,18-;/m0./s1
• InChIKey: GQOIIUMAMHTKON-AKXYIILFSA-N
• XLogP: 3.64
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.77
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride (CID 158548061) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)[C@@H]2CCCN2)cc1OC.Cl.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The InChIKey is GQOIIUMAMHTKON-AKXYIILFSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5.ClH/c1-27-17-6-5-12(8-19(17)28-2)18(29-20(25)16-4-3-7-23-16)9-13-14(21)10-24(26)11-15(13)22;/h5-6,8,10-11,16,18,23H,3-4,7,9H2,1-2H3;1H/t16-,18-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 477.77 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158548061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).