4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate

C10H10F3NO3 — CID 139567672

IUPAC4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2,5-7H2
InChIKeyPKEMVXWURJWFSU-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.72
Rot. Bonds1

About 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate

4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate (PubChem CID 139567672) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate
PubChem CID139567672
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate
SMILESO=C(OCC#CC(F)(F)F)C(=O)N1CCCC1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2,5-7H2
InChIKeyPKEMVXWURJWFSU-UHFFFAOYSA-N
XLogP0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate?
The IUPAC name of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate (CID 139567672) is 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate?
The canonical SMILES for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate is O=C(OCC#CC(F)(F)F)C(=O)N1CCCC1.
What is the InChIKey of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate?
The InChIKey is PKEMVXWURJWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)4-3-7-17-9(16)8(15)14-5-1-2-6-14/h1-2,5-7H2.
What are the key properties of 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate?
4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate has a molecular weight of 249.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 139567672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).