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

C10H16F3NO4S — CID 81046567

IUPAC3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-7(5-9(15)16)8-3-2-4-14(6-8)19(17,18)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyIEFWFHPISXUVPF-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.66
Rot. Bonds4

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

3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid (PubChem CID 81046567) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid
PubChem CID81046567
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c1-7(5-9(15)16)8-3-2-4-14(6-8)19(17,18)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyIEFWFHPISXUVPF-UHFFFAOYSA-N
XLogP1.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid (CID 81046567) is 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
The InChIKey is IEFWFHPISXUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-7(5-9(15)16)8-3-2-4-14(6-8)19(17,18)10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid?
3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid has a molecular weight of 303.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(trifluoromethylsulfonyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).