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

C22H34ClFN4O4Si — CID 142755113

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

tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate (PubChem CID 142755113) has the molecular formula C22H34ClFN4O4Si and a molecular weight of 501.08 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
• PubChem CID: 142755113
• Molecular Formula: C22H34ClFN4O4Si
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.20
• IUPAC Name: tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C22H34ClFN4O4Si/c1-22(2,3)32-21(29)27-10-8-16(24)17(13-27)31-19-15-7-9-28(18(15)25-20(23)26-19)14-30-11-12-33(4,5)6/h7,9,16-17H,8,10-14H2,1-6H3/t16-,17+/m0/s1
• InChIKey: PSUMOURAZKQIQC-DLBZAZTESA-N
• XLogP: 5.12
• 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	501.08
LogP ≤ 5	5.12
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 (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate (CID 142755113) is tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)C1.

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

The InChIKey is PSUMOURAZKQIQC-DLBZAZTESA-N. The full InChI is InChI=1S/C22H34ClFN4O4Si/c1-22(2,3)32-21(29)27-10-8-16(24)17(13-27)31-19-15-7-9-28(18(15)25-20(23)26-19)14-30-11-12-33(4,5)6/h7,9,16-17H,8,10-14H2,1-6H3/t16-,17+/m0/s1.

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

tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate has a molecular weight of 501.08 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142755113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).