1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate

C36H38Cl2F2N2O10 — CID 90186787

About 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 90186787) has the molecular formula C36H38Cl2F2N2O10 and a molecular weight of 767.61 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate
• PubChem CID: 90186787
• Molecular Formula: C36H38Cl2F2N2O10
• Molecular Weight: 767.61 g/mol
• Exact Mass: 766.19
• IUPAC Name: 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate
• SMILES: COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H38Cl2F2N2O10/c1-36(2,3)52-35(45)42-13-5-6-26(42)33(44)50-31-15-22(10-11-27(31)47-4)32(43)49-29(16-23-24(37)17-41(46)18-25(23)38)21-9-12-28(51-34(39)40)30(14-21)48-19-20-7-8-20/h9-12,14-15,17-18,20,26,29,34H,5-8,13,16,19H2,1-4H3
• InChIKey: BVUFUOPSKSMAHP-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 136.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate (CID 90186787) is 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate is COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate?

The InChIKey is BVUFUOPSKSMAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2F2N2O10/c1-36(2,3)52-35(45)42-13-5-6-26(42)33(44)50-31-15-22(10-11-27(31)47-4)32(43)49-29(16-23-24(37)17-41(46)18-25(23)38)21-9-12-28(51-34(39)40)30(14-21)48-19-20-7-8-20/h9-12,14-15,17-18,20,26,29,34H,5-8,13,16,19H2,1-4H3.

What are the key properties of 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 767.61 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-methoxyphenyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90186787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).