(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine

C13H24F3NO2S — CID 167800086

IUPAC(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
SMILESCC(C)CCC(C)N1C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO2S/c1-9(2)5-6-10(3)17-7-11(13(14,15)16)12(8-17)20(4,18)19/h9-12H,5-8H2,1-4H3/t10?,11-,12-/m0/s1
InChIKeyUYGAODAHFFZVMU-RAMGSTBQSA-N
MW315.40 g/mol
LogP2.72
Rot. Bonds5

About (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine

(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine (PubChem CID 167800086) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
PubChem CID167800086
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
SMILESCC(C)CCC(C)N1C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO2S/c1-9(2)5-6-10(3)17-7-11(13(14,15)16)12(8-17)20(4,18)19/h9-12H,5-8H2,1-4H3/t10?,11-,12-/m0/s1
InChIKeyUYGAODAHFFZVMU-RAMGSTBQSA-N
XLogP2.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Fluoro-2-(methylsulfonylmethyl)-1,5-di(propan-2-yl)pyrrolidine
CID 58778967
3-Fluoro-5-methyl-2-(methylsulfonylmethyl)-1-propan-2-ylpyrrolidine
CID 71221024
Trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
CID 87060022
(2R)-1-tert-butyl-2-[3-(3,3,4,4,4-pentafluorobutylsulfonyl)propyl]pyrrolidine
CID 117927730
(2R)-1-tert-butyl-2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidine
CID 117927765
(2R)-1-tert-butyl-2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidine
CID 117927766
(2S)-1-tert-butyl-2-[3-(4,4,4-trifluorobutylsulfonyl)propyl]pyrrolidine
CID 117927849
(2S)-1-tert-butyl-2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidine
CID 117927851
(2S)-1-tert-butyl-2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidine
CID 117927856
(2R)-1-tert-butyl-2-[3-(4,4,4-trifluorobutylsulfonyl)propyl]pyrrolidine
CID 117927862
(2S)-1-tert-butyl-2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine
CID 117927951
(2R,4R)-1-tert-butyl-4-fluoro-2-[3-(4,4,4-trifluorobutylsulfonyl)propyl]pyrrolidine
CID 117927998

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The IUPAC name of (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine (CID 167800086) is (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine is CC(C)CCC(C)N1C[C@H](C(F)(F)F)[C@@H](S(C)(=O)=O)C1.
What is the InChIKey of (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The InChIKey is UYGAODAHFFZVMU-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-9(2)5-6-10(3)17-7-11(13(14,15)16)12(8-17)20(4,18)19/h9-12H,5-8H2,1-4H3/t10?,11-,12-/m0/s1.
What are the key properties of (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine has a molecular weight of 315.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 167800086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).