[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

C8H9F3N2O4 — CID 138689841

IUPAC[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCNCC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)7(16)17-6(15)4-13-2-1-12-3-5(13)14/h12H,1-4H2
InChIKeyCBQYJMROMQZNIN-UHFFFAOYSA-N
MW254.16 g/mol
LogP-0.95
Rot. Bonds2

About [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 138689841) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID138689841
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN1CCNCC1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c9-8(10,11)7(16)17-6(15)4-13-2-1-12-3-5(13)14/h12H,1-4H2
InChIKeyCBQYJMROMQZNIN-UHFFFAOYSA-N
XLogP-0.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (CID 138689841) is [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CN1CCNCC1=O)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is CBQYJMROMQZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c9-8(10,11)7(16)17-6(15)4-13-2-1-12-3-5(13)14/h12H,1-4H2.
What are the key properties of [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 254.16 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138689841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).