tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C11H18F3NO5S — CID 56973567

IUPACtert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c1-10(2,3)20-9(16)15-6-4-5-8(15)7-19-21(17,18)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyKBERDXVGHCAKQK-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 56973567) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID56973567
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Nametert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c1-10(2,3)20-9(16)15-6-4-5-8(15)7-19-21(17,18)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyKBERDXVGHCAKQK-UHFFFAOYSA-N
XLogP2.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 56973567) is tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KBERDXVGHCAKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c1-10(2,3)20-9(16)15-6-4-5-8(15)7-19-21(17,18)11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 333.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56973567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).