tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

C27H34F3NO6SSi — CID 176760350

IUPACtert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-19-21(37-38(33,34)27(28,29)30)18-20(31)16-17-26(4,5)39(35,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20,35H,16-17,19H2,1-5H3/t20-/m1/s1
InChIKeyVPNCCOLKQIMEBA-HXUWFJFHSA-N
MW585.72 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 176760350) has the molecular formula C27H34F3NO6SSi and a molecular weight of 585.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
PubChem CID176760350
Molecular FormulaC27H34F3NO6SSi
Molecular Weight585.72 g/mol
Exact Mass585.18
IUPAC Nametert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-19-21(37-38(33,34)27(28,29)30)18-20(31)16-17-26(4,5)39(35,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20,35H,16-17,19H2,1-5H3/t20-/m1/s1
InChIKeyVPNCCOLKQIMEBA-HXUWFJFHSA-N
XLogP4.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl (2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 11541698
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 141674264
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 163225582
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methylpropyl)-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 163246540
Tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-6-(trifluoromethylsulfonyloxy)-2,4-dihydropyridine-1-carboxylate
CID 163246574
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-propan-2-yl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 163246616
2-[[Tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 173608471
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 174056615
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylic acid
CID 174218614
butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 175937754
tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-2,5-dihydropyrrole-1-carboxylate
CID 70650157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate (CID 176760350) is tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VPNCCOLKQIMEBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34F3NO6SSi/c1-25(2,3)36-24(32)31-19-21(37-38(33,34)27(28,29)30)18-20(31)16-17-26(4,5)39(35,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,18,20,35H,16-17,19H2,1-5H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 585.72 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 176760350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).