2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C11H17F3N2O3 — CID 82821202

IUPAC2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-10(2,9(18)19)8(17)16-5-3-15(4-6-16)7-11(12,13)14/h3-7H2,1-2H3,(H,18,19)
InChIKeyDKLBOQUWCXYNQU-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.80
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 82821202) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID82821202
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-10(2,9(18)19)8(17)16-5-3-15(4-6-16)7-11(12,13)14/h3-7H2,1-2H3,(H,18,19)
InChIKeyDKLBOQUWCXYNQU-UHFFFAOYSA-N
XLogP0.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 82821202) is 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is CC(C)(C(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is DKLBOQUWCXYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-10(2,9(18)19)8(17)16-5-3-15(4-6-16)7-11(12,13)14/h3-7H2,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82821202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).