[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H16FNO3S — CID 168674783

IUPAC[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CC(C)(CC)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H16FNO3S/c1-4-11(3,5-2)13-7-9(6-10(13)14)8-17(12,15)16/h1,9H,5-8H2,2-3H3
InChIKeyOEIXSCMCGIFAKH-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.94
Rot. Bonds4

About [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674783) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674783
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CC(C)(CC)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H16FNO3S/c1-4-11(3,5-2)13-7-9(6-10(13)14)8-17(12,15)16/h1,9H,5-8H2,2-3H3
InChIKeyOEIXSCMCGIFAKH-UHFFFAOYSA-N
XLogP0.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(3-Methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674699
(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-[5-(Diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674817
(5-Oxo-1-prop-2-ynylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675025
[1-(2-Methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675037
[5-Oxo-1-(2,4,4-trimethylpentan-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675042
[1-(2,2-Dimethylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675043
(1-Tert-butyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675044
[1-[3-(Dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675140
[1-(3-Methylbutyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675157

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674783) is [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is C#CC(C)(CC)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is OEIXSCMCGIFAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-4-11(3,5-2)13-7-9(6-10(13)14)8-17(12,15)16/h1,9H,5-8H2,2-3H3.
What are the key properties of [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 261.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).