tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate

C21H31Cl2FN4O4Si — CID 172742099

About tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate (PubChem CID 172742099) has the molecular formula C21H31Cl2FN4O4Si and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 172742099
• Molecular Formula: C21H31Cl2FN4O4Si
• Molecular Weight: 521.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](Oc2nc(Cl)nc3c2c(Cl)cn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C21H31Cl2FN4O4Si/c1-21(2,3)32-20(29)27-10-14(24)15(11-27)31-18-16-13(22)9-28(17(16)25-19(23)26-18)12-30-7-8-33(4,5)6/h9,14-15H,7-8,10-12H2,1-6H3/t14-,15+/m1/s1
• InChIKey: JFVYWQMMZNWYAO-CABCVRRESA-N
• XLogP: 5.39
• TPSA: 78.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	5.39
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 (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate (CID 172742099) is tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](Oc2nc(Cl)nc3c2c(Cl)cn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is JFVYWQMMZNWYAO-CABCVRRESA-N. The full InChI is InChI=1S/C21H31Cl2FN4O4Si/c1-21(2,3)32-20(29)27-10-14(24)15(11-27)31-18-16-13(22)9-28(17(16)25-19(23)26-18)12-30-7-8-33(4,5)6/h9,14-15H,7-8,10-12H2,1-6H3/t14-,15+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate?

tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 521.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 172742099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).