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

C13H22FNO3S — CID 168674616

IUPAC[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1C
InChIInChI=1S/C13H22FNO3S/c1-9-4-3-5-12(10(9)2)15-7-11(6-13(15)16)8-19(14,17)18/h9-12H,3-8H2,1-2H3
InChIKeyGCMFAAGCYYLPNF-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.96
Rot. Bonds3

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

[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674616) has the molecular formula C13H22FNO3S and a molecular weight of 291.39 g/mol. Its IUPAC name is [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674616
Molecular FormulaC13H22FNO3S
Molecular Weight291.39 g/mol
Exact Mass291.13
IUPAC Name[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1C
InChIInChI=1S/C13H22FNO3S/c1-9-4-3-5-12(10(9)2)15-7-11(6-13(15)16)8-19(14,17)18/h9-12H,3-8H2,1-2H3
InChIKeyGCMFAAGCYYLPNF-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674616) is [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC1CCCC(N2CC(CS(=O)(=O)F)CC2=O)C1C.
What is the InChIKey of [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is GCMFAAGCYYLPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3S/c1-9-4-3-5-12(10(9)2)15-7-11(6-13(15)16)8-19(14,17)18/h9-12H,3-8H2,1-2H3.
What are the key properties of [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 291.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).