[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride

C31H31Cl3F2N2O8 — CID 175012144

About [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride

[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 175012144) has the molecular formula C31H31Cl3F2N2O8 and a molecular weight of 703.95 g/mol. Its IUPAC name is [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride
• PubChem CID: 175012144
• Molecular Formula: C31H31Cl3F2N2O8
• Molecular Weight: 703.95 g/mol
• Exact Mass: 702.11
• IUPAC Name: [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride
• SMILES: COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)[C@@H]1CCCN1.Cl
• InChI: InChI=1S/C31H30Cl2F2N2O8.ClH/c1-41-24-8-7-19(12-28(24)44-30(39)23-3-2-10-36-23)29(38)43-26(13-20-21(32)14-37(40)15-22(20)33)18-6-9-25(45-31(34)35)27(11-18)42-16-17-4-5-17;/h6-9,11-12,14-15,17,23,26,31,36H,2-5,10,13,16H2,1H3;1H/t23-,26?;/m0./s1
• InChIKey: NATXSGFODPFYPS-IFTYMYFCSA-N
• XLogP: 6.25
• TPSA: 119.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The IUPAC name of [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride (CID 175012144) is [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride.

What is the SMILES notation for [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The canonical SMILES for [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride is COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)[C@@H]1CCCN1.Cl.

What is the InChIKey of [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

The InChIKey is NATXSGFODPFYPS-IFTYMYFCSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O8.ClH/c1-41-24-8-7-19(12-28(24)44-30(39)23-3-2-10-36-23)29(38)43-26(13-20-21(32)14-37(40)15-22(20)33)18-6-9-25(45-31(34)35)27(11-18)42-16-17-4-5-17;/h6-9,11-12,14-15,17,23,26,31,36H,2-5,10,13,16H2,1H3;1H/t23-,26?;/m0./s1.

What are the key properties of [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride?

[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 703.95 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 175012144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).