[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C11H19FN2O3S — CID 168674953

IUPAC[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCCNC1
InChIInChI=1S/C11H19FN2O3S/c12-18(16,17)8-9-5-11(15)14(7-9)10-3-1-2-4-13-6-10/h9-10,13H,1-8H2
InChIKeyPYTJWAIYIBPKOT-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.28
Rot. Bonds3

About [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674953) has the molecular formula C11H19FN2O3S and a molecular weight of 278.35 g/mol. Its IUPAC name is [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674953
Molecular FormulaC11H19FN2O3S
Molecular Weight278.35 g/mol
Exact Mass278.11
IUPAC Name[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCCNC1
InChIInChI=1S/C11H19FN2O3S/c12-18(16,17)8-9-5-11(15)14(7-9)10-3-1-2-4-13-6-10/h9-10,13H,1-8H2
InChIKeyPYTJWAIYIBPKOT-UHFFFAOYSA-N
XLogP0.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-Aminocyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674649
[1-[(1S,2S)-2-aminocyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674655
[1-[(1S,2R)-2-aminocyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674658
[1-(1-Aminopropan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674723
[1-(2-Aminopropyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674724
[1-(1-Aminopentan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674791
[1-(3-Aminopentyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674792
[5-Oxo-1-(2-oxoazepan-3-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674915
(5-Oxo-1-piperidin-3-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674952
[5-oxo-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674973
[5-oxo-1-[(3R)-piperidin-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675021
[5-Oxo-1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675168

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674953) is [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1C1CCCCNC1.
What is the InChIKey of [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is PYTJWAIYIBPKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O3S/c12-18(16,17)8-9-5-11(15)14(7-9)10-3-1-2-4-13-6-10/h9-10,13H,1-8H2.
What are the key properties of [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 278.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).