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

C36H38Cl2F2N2O9 — CID 137497074

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

1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 137497074) has the molecular formula C36H38Cl2F2N2O9 and a molecular weight of 751.61 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 137497074
• Molecular Formula: C36H38Cl2F2N2O9
• Molecular Weight: 751.61 g/mol
• Exact Mass: 750.19
• IUPAC Name: 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: COc1ccc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H38Cl2F2N2O9/c1-36(2,3)51-35(45)42-13-5-6-26(42)33(44)49-31-15-22(10-11-27(31)46-4)32(43)48-29(16-23-24(37)17-41-18-25(23)38)21-9-12-28(50-34(39)40)30(14-21)47-19-20-7-8-20/h9-12,14-15,17-18,20,26,29,34H,5-8,13,16,19H2,1-4H3/t26-,29?/m0/s1
• InChIKey: ZUXRTADZSHLLCX-QUWDGAPNSA-N
• XLogP: 8.23
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.61
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', '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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 137497074) is 1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate is COc1ccc(C(=O)OC(Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC(=O)[C@@H]1CCCN1C(=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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is ZUXRTADZSHLLCX-QUWDGAPNSA-N. The full InChI is InChI=1S/C36H38Cl2F2N2O9/c1-36(2,3)51-35(45)42-13-5-6-26(42)33(44)49-31-15-22(10-11-27(31)46-4)32(43)48-29(16-23-24(37)17-41-18-25(23)38)21-9-12-28(50-34(39)40)30(14-21)47-19-20-7-8-20/h9-12,14-15,17-18,20,26,29,34H,5-8,13,16,19H2,1-4H3/t26-,29?/m0/s1.

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

1-O-tert-butyl 2-O-[5-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 751.61 g/mol, XLogP of 8.23, 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-4-pyridinyl)ethoxy]carbonyl-2-methoxyphenyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 137497074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).