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

C11H17FN2O3S — CID 168674698

IUPAC[1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)C(C)(C#N)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H17FN2O3S/c1-8(2)11(3,7-13)14-5-9(4-10(14)15)6-18(12,16)17/h8-9H,4-6H2,1-3H3
InChIKeyJYHWRXUOKVCWEY-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.07
Rot. Bonds4

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

[1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674698) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674698
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name[1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)C(C)(C#N)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H17FN2O3S/c1-8(2)11(3,7-13)14-5-9(4-10(14)15)6-18(12,16)17/h8-9H,4-6H2,1-3H3
InChIKeyJYHWRXUOKVCWEY-UHFFFAOYSA-N
XLogP1.07
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[1-(1-Cyanobutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674789
(5-Oxo-1-pentan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674803
[1-[5-(Diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674817
[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
[1-(2-Methylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675158
(5-Oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
[1-[2-[Methyl(propan-2-yl)amino]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675163

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674698) is [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(C)C(C)(C#N)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JYHWRXUOKVCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-8(2)11(3,7-13)14-5-9(4-10(14)15)6-18(12,16)17/h8-9H,4-6H2,1-3H3.
What are the key properties of [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 276.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).