tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate

C11H16F3NO5S — CID 168877214

IUPACtert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO5S/c1-7-8(20-21(17,18)11(12,13)14)5-6-15(7)9(16)19-10(2,3)4/h5-6H2,1-4H3
InChIKeyDVOSENIOUYGHNY-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate

tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 168877214) has the molecular formula C11H16F3NO5S and a molecular weight of 331.31 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
PubChem CID168877214
Molecular FormulaC11H16F3NO5S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Nametert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
SMILESCC1=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3NO5S/c1-7-8(20-21(17,18)11(12,13)14)5-6-15(7)9(16)19-10(2,3)4/h5-6H2,1-4H3
InChIKeyDVOSENIOUYGHNY-UHFFFAOYSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 132527370
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 170908019
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118174501
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
CID 167718053
1-O-tert-butyl 3-O-methyl 4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 5-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 160960484
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
(2-methyl-3-oxocyclohepten-1-yl) trifluoromethanesulfonate
CID 11459956
tert-butyl (2Z)-2-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
CID 142783710
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate (CID 168877214) is tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate is CC1=C(OS(=O)(=O)C(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is DVOSENIOUYGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5S/c1-7-8(20-21(17,18)11(12,13)14)5-6-15(7)9(16)19-10(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 331.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 168877214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).