5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid

C9H11F3N2O5 — CID 107432948

IUPAC5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)COCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H11F3N2O5/c10-9(11,12)4-19-3-7(16)14-2-6(15)13-1-5(14)8(17)18/h5H,1-4H2,(H,13,15)(H,17,18)
InChIKeyAXOVVHARZAJPET-UHFFFAOYSA-N
MW284.19 g/mol
LogP-1.02
Rot. Bonds4

About 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid

5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid (PubChem CID 107432948) has the molecular formula C9H11F3N2O5 and a molecular weight of 284.19 g/mol. Its IUPAC name is 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
PubChem CID107432948
Molecular FormulaC9H11F3N2O5
Molecular Weight284.19 g/mol
Exact Mass284.06
IUPAC Name5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)COCC(F)(F)F)C(C(=O)O)CN1
InChIInChI=1S/C9H11F3N2O5/c10-9(11,12)4-19-3-7(16)14-2-6(15)13-1-5(14)8(17)18/h5H,1-4H2,(H,13,15)(H,17,18)
InChIKeyAXOVVHARZAJPET-UHFFFAOYSA-N
XLogP-1.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid (CID 107432948) is 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid is O=C1CN(C(=O)COCC(F)(F)F)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
The InChIKey is AXOVVHARZAJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5/c10-9(11,12)4-19-3-7(16)14-2-6(15)13-1-5(14)8(17)18/h5H,1-4H2,(H,13,15)(H,17,18).
What are the key properties of 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid?
5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid has a molecular weight of 284.19 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107432948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).