tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

C29H44N4O5Si — CID 177243048

About tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 177243048) has the molecular formula C29H44N4O5Si and a molecular weight of 556.78 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 177243048
• Molecular Formula: C29H44N4O5Si
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.31
• IUPAC Name: tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@@H]1[C@H](Oc2c(C#N)cnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H44N4O5Si/c1-20-24(8-11-33(20)28(34)38-29(2,3)4)37-26-22(16-30)17-31-27-25(26)23(21-9-12-35-13-10-21)18-32(27)19-36-14-15-39(5,6)7/h17-18,20-21,24H,8-15,19H2,1-7H3/t20-,24-/m1/s1
• InChIKey: PAHSGNABJHFKRR-HYBUGGRVSA-N
• XLogP: 5.89
• TPSA: 98.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	5.89
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 tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 177243048) is tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is C[C@@H]1[C@H](Oc2c(C#N)cnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

The InChIKey is PAHSGNABJHFKRR-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H44N4O5Si/c1-20-24(8-11-33(20)28(34)38-29(2,3)4)37-26-22(16-30)17-31-27-25(26)23(21-9-12-35-13-10-21)18-32(27)19-36-14-15-39(5,6)7/h17-18,20-21,24H,8-15,19H2,1-7H3/t20-,24-/m1/s1.

What are the key properties of tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 556.78 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 177243048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).