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

C23H26F3NO6SSi — CID 174056615

IUPAC(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=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-/m0/s1
InChIKeyVLWIBKYWNPXFKW-KRWDZBQOSA-N
MW529.61 g/mol
LogP3.68
Rot. Bonds7

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

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174056615) has the molecular formula C23H26F3NO6SSi and a molecular weight of 529.61 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID174056615
Molecular FormulaC23H26F3NO6SSi
Molecular Weight529.61 g/mol
Exact Mass529.12
IUPAC Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=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-/m0/s1
InChIKeyVLWIBKYWNPXFKW-KRWDZBQOSA-N
XLogP3.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid (CID 174056615) is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for (2S)-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 (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is VLWIBKYWNPXFKW-KRWDZBQOSA-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-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid?
(2S)-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 (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174056615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).