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

C11H18FNO5S — CID 168675148

IUPAC[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)OCC(N2CC(CS(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C11H18FNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3
InChIKeyOPHLQEWCUDUYCO-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.29
Rot. Bonds3

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

[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675148) has the molecular formula C11H18FNO5S and a molecular weight of 295.33 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675148
Molecular FormulaC11H18FNO5S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)OCC(N2CC(CS(=O)(=O)F)CC2=O)CO1
InChIInChI=1S/C11H18FNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3
InChIKeyOPHLQEWCUDUYCO-UHFFFAOYSA-N
XLogP0.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675148) is [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC1(C)OCC(N2CC(CS(=O)(=O)F)CC2=O)CO1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is OPHLQEWCUDUYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO5S/c1-11(2)17-5-9(6-18-11)13-4-8(3-10(13)14)7-19(12,15)16/h8-9H,3-7H2,1-2H3.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 295.33 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxan-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).