(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid

C23H26F3NO6SSi — CID 174218614

About (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid

(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174218614) has the molecular formula C23H26F3NO6SSi and a molecular weight of 529.61 g/mol. Its IUPAC name is (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
• PubChem CID: 174218614
• Molecular Formula: C23H26F3NO6SSi
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.12
• IUPAC Name: (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
• SMILES: CC(C)(C)[Si](OC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26F3NO6SSi/c1-22(2,3)35(19-10-6-4-7-11-19,20-12-8-5-9-13-20)32-16-17-14-18(15-27(17)21(28)29)33-34(30,31)23(24,25)26/h4-14,17H,15-16H2,1-3H3,(H,28,29)/t17-/m1/s1
• InChIKey: VLWIBKYWNPXFKW-QGZVFWFLSA-N
• XLogP: 3.68
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?

The IUPAC name of (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (CID 174218614) is (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?

The canonical SMILES for (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)[Si](OC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?

The InChIKey is VLWIBKYWNPXFKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F3NO6SSi/c1-22(2,3)35(19-10-6-4-7-11-19,20-12-8-5-9-13-20)32-16-17-14-18(15-27(17)21(28)29)33-34(30,31)23(24,25)26/h4-14,17H,15-16H2,1-3H3,(H,28,29)/t17-/m1/s1.

What are the key properties of (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?

(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 529.61 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174218614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).