[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H21FN2O3S — CID 168674632

IUPAC[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1C2CCC1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C13H21FN2O3S/c1-15-10-2-3-11(15)6-12(5-10)16-7-9(4-13(16)17)8-20(14,18)19/h9-12H,2-8H2,1H3
InChIKeyXDUHUGXSOIQDSM-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.76
Rot. Bonds3

About [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674632) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674632
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1C2CCC1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C13H21FN2O3S/c1-15-10-2-3-11(15)6-12(5-10)16-7-9(4-13(16)17)8-20(14,18)19/h9-12H,2-8H2,1H3
InChIKeyXDUHUGXSOIQDSM-UHFFFAOYSA-N
XLogP0.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168674612
[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674617
[1-[2-(2,6-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674627
[1-[3-(2-Methylpiperidin-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674779
[1-[2-(2-Methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674780
[1-[2-(2-Ethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674800
(1-Heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674810
[1-[(1-Ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674819
[1-[2-(1-Methylpyrrolidin-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674833
[1-[(1-Cyclopentylpiperidin-3-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674958
[5-Oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675164
[1-(1-Acetylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675207

Frequently Asked Questions

What is the IUPAC name of [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674632) is [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN1C2CCC1CC(N1CC(CS(=O)(=O)F)CC1=O)C2.
What is the InChIKey of [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is XDUHUGXSOIQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-15-10-2-3-11(15)6-12(5-10)16-7-9(4-13(16)17)8-20(14,18)19/h9-12H,2-8H2,1H3.
What are the key properties of [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 304.39 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).