3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid

C9H15F2NO5S — CID 63877359

IUPAC3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO5S/c10-9(11)18(15,16)12-4-1-7(2-5-12)17-6-3-8(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyNYFPSJAKUWWFJR-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.49
Rot. Bonds6

About 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63877359) has the molecular formula C9H15F2NO5S and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63877359
Molecular FormulaC9H15F2NO5S
Molecular Weight287.28 g/mol
Exact Mass287.06
IUPAC Name3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO5S/c10-9(11)18(15,16)12-4-1-7(2-5-12)17-6-3-8(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyNYFPSJAKUWWFJR-UHFFFAOYSA-N
XLogP0.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid (CID 63877359) is 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is NYFPSJAKUWWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO5S/c10-9(11)18(15,16)12-4-1-7(2-5-12)17-6-3-8(13)14/h7,9H,1-6H2,(H,13,14).
What are the key properties of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 287.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63877359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).