[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H22FNO3S — CID 168674705

IUPAC[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)CCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-9(2)4-5-10(3)14-7-11(6-12(14)15)8-18(13,16)17/h9-11H,4-8H2,1-3H3
InChIKeyKQMIJIOJYBXXHR-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.96
Rot. Bonds6

About [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674705) has the molecular formula C12H22FNO3S and a molecular weight of 279.38 g/mol. Its IUPAC name is [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674705
Molecular FormulaC12H22FNO3S
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)CCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-9(2)4-5-10(3)14-7-11(6-12(14)15)8-18(13,16)17/h9-11H,4-8H2,1-3H3
InChIKeyKQMIJIOJYBXXHR-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methylcyclopropanecarbonyl)pyrrolidine-3-sulfonyl fluoride
CID 138027452
2-(2-Methyl-5-oxopyrrolidin-1-yl)ethanesulfonyl fluoride
CID 142970655
[1-(2-Methylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 166409025
[1-(2,3-Dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674616
[5-Oxo-1-(3,3,5-trimethylcyclohexyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674624
[1-(2-Methylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674625
[1-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674626
[1-[2-(2,6-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674627
[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674633
[5-Oxo-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674664
[1-(3-Methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674699
[1-(6-Methylheptan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674706

Frequently Asked Questions

What is the IUPAC name of [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674705) is [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(C)CCC(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is KQMIJIOJYBXXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3S/c1-9(2)4-5-10(3)14-7-11(6-12(14)15)8-18(13,16)17/h9-11H,4-8H2,1-3H3.
What are the key properties of [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 279.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).