(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine

C7H12F3NO2S — CID 86276442

IUPAC(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC[C@H]1CN(S(=O)(=O)C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C7H12F3NO2S/c1-5-3-11(4-6(5)2)14(12,13)7(8,9)10/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyWMYTXKPFZMVROI-WDSKDSINSA-N
MW231.24 g/mol
LogP1.42
Rot. Bonds1

About (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine

(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine (PubChem CID 86276442) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine
PubChem CID86276442
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESC[C@H]1CN(S(=O)(=O)C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C7H12F3NO2S/c1-5-3-11(4-6(5)2)14(12,13)7(8,9)10/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyWMYTXKPFZMVROI-WDSKDSINSA-N
XLogP1.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dimethylpyrrolidinium trifluoromethane sulfonate
CID 22020309
1-[(Trifluoromethyl)sulfonyl]pyrrolidine
CID 53837543
3-Methyl-1-(trifluoromethyl)sulfonyl-pyrrolidine
CID 68090720
(S)-3-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276436
(S)-3-ethyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276437
(R)-3-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276441
(R)-3-isopropyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276443
(3R,4R)-3-ethyl-4-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276444
3,3-Difluoro-1-methylsulfonylpyrrolidine
CID 57578700
1-(1,1-Difluoroethylsulfonyl)pyrrolidine
CID 58122743
1-(Difluoromethylsulfonyl)pyrrolidine
CID 58435998
(3R)-1-(2,3-dimethylbutan-2-ylsulfonyl)-3-fluoropyrrolidine
CID 59267936

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The IUPAC name of (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine (CID 86276442) is (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine is C[C@H]1CN(S(=O)(=O)C(F)(F)F)C[C@@H]1C.
What is the InChIKey of (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine?
The InChIKey is WMYTXKPFZMVROI-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c1-5-3-11(4-6(5)2)14(12,13)7(8,9)10/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine?
(3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine has a molecular weight of 231.24 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-dimethyl-1-(trifluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 86276442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).