3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid

C10H17F2NO4S — CID 81046851

IUPAC3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-7(5-9(14)15)8-3-2-4-13(6-8)18(16,17)10(11)12/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyMUSZBCSJZQMVMS-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.36
Rot. Bonds5

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

3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid (PubChem CID 81046851) has the molecular formula C10H17F2NO4S and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid
PubChem CID81046851
Molecular FormulaC10H17F2NO4S
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Name3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C10H17F2NO4S/c1-7(5-9(14)15)8-3-2-4-13(6-8)18(16,17)10(11)12/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyMUSZBCSJZQMVMS-UHFFFAOYSA-N
XLogP1.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.36
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-3-yl]butanoic acid?
The IUPAC name of 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid (CID 81046851) is 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
The InChIKey is MUSZBCSJZQMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4S/c1-7(5-9(14)15)8-3-2-4-13(6-8)18(16,17)10(11)12/h7-8,10H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
3-[1-(difluoromethylsulfonyl)piperidin-3-yl]butanoic acid has a molecular weight of 285.31 g/mol, XLogP of 1.36, 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-3-yl]butanoic acid is sourced from PubChem (CID 81046851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).