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

C9H15F2NO4S — CID 62217676

IUPAC3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c10-9(11)17(15,16)12-5-3-7(4-6-12)1-2-8(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyJVRMBGXEAXJGQV-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.12
Rot. Bonds5

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

3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid (PubChem CID 62217676) has the molecular formula C9H15F2NO4S and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
PubChem CID62217676
Molecular FormulaC9H15F2NO4S
Molecular Weight271.28 g/mol
Exact Mass271.07
IUPAC Name3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H15F2NO4S/c10-9(11)17(15,16)12-5-3-7(4-6-12)1-2-8(13)14/h7,9H,1-6H2,(H,13,14)
InChIKeyJVRMBGXEAXJGQV-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid (CID 62217676) is 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid?
The InChIKey is JVRMBGXEAXJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4S/c10-9(11)17(15,16)12-5-3-7(4-6-12)1-2-8(13)14/h7,9H,1-6H2,(H,13,14).
What are the key properties of 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid?
3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethylsulfonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).