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

C14H25FN2O3S — CID 168674626

IUPAC[1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1CC(C)CN(CCN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H25FN2O3S/c1-11-5-12(2)8-16(7-11)3-4-17-9-13(6-14(17)18)10-21(15,19)20/h11-13H,3-10H2,1-2H3
InChIKeyDOOUXTYZJGHQEH-UHFFFAOYSA-N
MW320.43 g/mol
LogP1.11
Rot. Bonds5

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

[1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674626) has the molecular formula C14H25FN2O3S and a molecular weight of 320.43 g/mol. Its IUPAC name is [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674626
Molecular FormulaC14H25FN2O3S
Molecular Weight320.43 g/mol
Exact Mass320.16
IUPAC Name[1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1CC(C)CN(CCN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C14H25FN2O3S/c1-11-5-12(2)8-16(7-11)3-4-17-9-13(6-14(17)18)10-21(15,19)20/h11-13H,3-10H2,1-2H3
InChIKeyDOOUXTYZJGHQEH-UHFFFAOYSA-N
XLogP1.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674626) is [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC1CC(C)CN(CCN2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DOOUXTYZJGHQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2O3S/c1-11-5-12(2)8-16(7-11)3-4-17-9-13(6-14(17)18)10-21(15,19)20/h11-13H,3-10H2,1-2H3.
What are the key properties of [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 320.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).