[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H23FN2O3S — CID 168675140

IUPAC[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)CC(C)(C)CN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H23FN2O3S/c1-12(2,8-14(3)4)9-15-6-10(5-11(15)16)7-19(13,17)18/h10H,5-9H2,1-4H3
InChIKeyNXKKNXOXAGBLBK-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.72
Rot. Bonds6

About [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675140) has the molecular formula C12H23FN2O3S and a molecular weight of 294.39 g/mol. Its IUPAC name is [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675140
Molecular FormulaC12H23FN2O3S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)CC(C)(C)CN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H23FN2O3S/c1-12(2,8-14(3)4)9-15-6-10(5-11(15)16)7-19(13,17)18/h10H,5-9H2,1-4H3
InChIKeyNXKKNXOXAGBLBK-UHFFFAOYSA-N
XLogP0.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide
CID 164637647
N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methylpropane-1-sulfonamide
CID 164638512
1-Ethyl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 165461338
1-Methyl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 165461728
2-{[(1-Methylcyclopropyl)methyl](1-propanoylpyrrolidin-3-yl)amino}ethane-1-sulfonyl fluoride
CID 165770907
[1-(2-Methylcyclopropanecarbonyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 166409025
[1-(2-Cyano-3-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674698
[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-[[1-(2-Methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674707
[1-[3-(2-Methylpiperidin-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674779
[1-(3-Methylpent-1-yn-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674783

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675140) is [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN(C)CC(C)(C)CN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is NXKKNXOXAGBLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O3S/c1-12(2,8-14(3)4)9-15-6-10(5-11(15)16)7-19(13,17)18/h10H,5-9H2,1-4H3.
What are the key properties of [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 294.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).