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

C10H14FNO3S — CID 168675037

IUPAC[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3
InChIKeyUWKWZPVZCYOSSS-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.55
Rot. Bonds3

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

[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675037) has the molecular formula C10H14FNO3S and a molecular weight of 247.29 g/mol. Its IUPAC name is [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675037
Molecular FormulaC10H14FNO3S
Molecular Weight247.29 g/mol
Exact Mass247.07
IUPAC Name[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H14FNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3
InChIKeyUWKWZPVZCYOSSS-UHFFFAOYSA-N
XLogP0.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.55
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-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672606
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
CID 168675038
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704606
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-methyl-3-sulfanylbutanoic acid
CID 168674696
[1-[2-(tert-butylamino)-2-oxoethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675045
[1-(2-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672749
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784
[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674616
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 168675053

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675037) is [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is C#CC(C)(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is UWKWZPVZCYOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3.
What are the key properties of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 247.29 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).