1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate

C₃₁H₄₃N₃O₆Si — CID 155769368

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155769368) has the molecular formula C₃₁H₄₃N₃O₆Si and a molecular weight of 581.79 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 155769368
• Molecular Formula: C₃₁H₄₃N₃O₆Si
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.29
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](c2ccc(Oc3ccnc4c3c(C)cn4COCC[Si](C)(C)C)cc2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H43N3O6Si/c1-21-19-33(20-38-17-18-41(6,7)8)28-26(21)25(13-15-32-28)39-23-11-9-22(10-12-23)24-14-16-34(27(24)29(35)37-5)30(36)40-31(2,3)4/h9-13,15,19,24,27H,14,16-18,20H2,1-8H3/t24-,27+/m1/s1
• InChIKey: ZYZMMXSYSHDLFE-SQHAQQRYSA-N
• XLogP: 6.72
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate (CID 155769368) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(Oc3ccnc4c3c(C)cn4COCC[Si](C)(C)C)cc2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is ZYZMMXSYSHDLFE-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H43N3O6Si/c1-21-19-33(20-38-17-18-41(6,7)8)28-26(21)25(13-15-32-28)39-23-11-9-22(10-12-23)24-14-16-34(27(24)29(35)37-5)30(36)40-31(2,3)4/h9-13,15,19,24,27H,14,16-18,20H2,1-8H3/t24-,27+/m1/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 581.79 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-[4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155769368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155769368 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.