ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate

C9H15F2NO4S — CID 59634248

IUPACethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H15F2NO4S/c1-4-16-7(13)8(2,3)17(14,15)12-5-9(10,11)6-12/h4-6H2,1-3H3
InChIKeyWKVKMDSJKJHHAW-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.61
Rot. Bonds4

About ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate

ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate (PubChem CID 59634248) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate
PubChem CID59634248
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H15F2NO4S/c1-4-16-7(13)8(2,3)17(14,15)12-5-9(10,11)6-12/h4-6H2,1-3H3
InChIKeyWKVKMDSJKJHHAW-UHFFFAOYSA-N
XLogP0.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate (CID 59634248) is ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate?
The InChIKey is WKVKMDSJKJHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c1-4-16-7(13)8(2,3)17(14,15)12-5-9(10,11)6-12/h4-6H2,1-3H3.
What are the key properties of ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate?
ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate has a molecular weight of 271.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoroazetidin-1-yl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 59634248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).