3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid

C9H12F3NO3 — CID 62231400

IUPAC3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-3-13(5-6)7(14)4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyHFMFXUOFPXOUBR-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds2

About 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid

3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid (PubChem CID 62231400) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
PubChem CID62231400
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-3-13(5-6)7(14)4-8(15)16/h6H,1-5H2,(H,15,16)
InChIKeyHFMFXUOFPXOUBR-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid (CID 62231400) is 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid?
The InChIKey is HFMFXUOFPXOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)6-2-1-3-13(5-6)7(14)4-8(15)16/h6H,1-5H2,(H,15,16).
What are the key properties of 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid?
3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 62231400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).