3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid

C8H11F3N2O3 — CID 80996317

IUPAC3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESO=C1CN(CC(C(=O)O)C(F)(F)F)CCN1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)5(7(15)16)3-13-2-1-12-6(14)4-13/h5H,1-4H2,(H,12,14)(H,15,16)
InChIKeyQPUKMTJCJDLFCJ-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.32
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid (PubChem CID 80996317) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid
PubChem CID80996317
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid
SMILESO=C1CN(CC(C(=O)O)C(F)(F)F)CCN1
InChIInChI=1S/C8H11F3N2O3/c9-8(10,11)5(7(15)16)3-13-2-1-12-6(14)4-13/h5H,1-4H2,(H,12,14)(H,15,16)
InChIKeyQPUKMTJCJDLFCJ-UHFFFAOYSA-N
XLogP-0.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid (CID 80996317) is 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid is O=C1CN(CC(C(=O)O)C(F)(F)F)CCN1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid?
The InChIKey is QPUKMTJCJDLFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3/c9-8(10,11)5(7(15)16)3-13-2-1-12-6(14)4-13/h5H,1-4H2,(H,12,14)(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid has a molecular weight of 240.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-oxopiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).