tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate

C29H47N3O5Si — CID 177243257

About tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 177243257) has the molecular formula C29H47N3O5Si and a molecular weight of 545.80 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 177243257
• Molecular Formula: C29H47N3O5Si
• Molecular Weight: 545.80 g/mol
• Exact Mass: 545.33
• IUPAC Name: tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC1CC(c2cn(COCC[Si](C)(C)C)c3nccc(O[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C)c23)CCO1
• InChI: InChI=1S/C29H47N3O5Si/c1-20-17-22(11-14-35-20)23-18-31(19-34-15-16-38(6,7)8)27-26(23)25(9-12-30-27)36-24-10-13-32(21(24)2)28(33)37-29(3,4)5/h9,12,18,20-22,24H,10-11,13-17,19H2,1-8H3/t20?,21-,22?,24-/m1/s1
• InChIKey: CAHMBSUGKAPBCY-RBWAZQEJSA-N
• XLogP: 6.41
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.80
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate (CID 177243257) is tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate is CC1CC(c2cn(COCC[Si](C)(C)C)c3nccc(O[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C)c23)CCO1.

What is the InChIKey of tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is CAHMBSUGKAPBCY-RBWAZQEJSA-N. The full InChI is InChI=1S/C29H47N3O5Si/c1-20-17-22(11-14-35-20)23-18-31(19-34-15-16-38(6,7)8)27-26(23)25(9-12-30-27)36-24-10-13-32(21(24)2)28(33)37-29(3,4)5/h9,12,18,20-22,24H,10-11,13-17,19H2,1-8H3/t20?,21-,22?,24-/m1/s1.

What are the key properties of tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 545.80 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3R)-2-methyl-3-[3-(2-methyloxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 177243257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).