[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

C13H24FNO3S — CID 168675042

IUPAC[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(C)CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H24FNO3S/c1-12(2,3)9-13(4,5)15-7-10(6-11(15)16)8-19(14,17)18/h10H,6-9H2,1-5H3
InChIKeyZAIUMDGPDJUQFZ-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.35
Rot. Bonds4

About [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675042) has the molecular formula C13H24FNO3S and a molecular weight of 293.40 g/mol. Its IUPAC name is [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675042
Molecular FormulaC13H24FNO3S
Molecular Weight293.40 g/mol
Exact Mass293.15
IUPAC Name[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(C)CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H24FNO3S/c1-12(2,3)9-13(4,5)15-7-10(6-11(15)16)8-19(14,17)18/h10H,6-9H2,1-5H3
InChIKeyZAIUMDGPDJUQFZ-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-Methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674699
[1-(5-Methylhexan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674705
[1-(6-Methylheptan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674706
[1-(3-Methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674783
(1-Butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784
(5-Oxo-1-pentan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674803
(1-Hexan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674808
[1-(2-Ethylhexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674809
(1-Heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674810
(1-Octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674812
[1-[5-(Diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674817
[1-(2-Methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675037

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675042) is [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is CC(C)(C)CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ZAIUMDGPDJUQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO3S/c1-12(2,3)9-13(4,5)15-7-10(6-11(15)16)8-19(14,17)18/h10H,6-9H2,1-5H3.
What are the key properties of [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 293.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).