methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate

C13H13F5N2O3 — CID 86679024

IUPACmethyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate
SMILESCOC(=O)C(=O)NC(CCC(F)(F)C(F)(F)F)c1ccccn1
InChIInChI=1S/C13H13F5N2O3/c1-23-11(22)10(21)20-9(8-4-2-3-7-19-8)5-6-12(14,15)13(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,20,21)
InChIKeyOCFYXCHKPYWRLZ-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.39
Rot. Bonds5

About methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate

methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate (PubChem CID 86679024) has the molecular formula C13H13F5N2O3 and a molecular weight of 340.25 g/mol. Its IUPAC name is methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate
PubChem CID86679024
Molecular FormulaC13H13F5N2O3
Molecular Weight340.25 g/mol
Exact Mass340.08
IUPAC Namemethyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate
SMILESCOC(=O)C(=O)NC(CCC(F)(F)C(F)(F)F)c1ccccn1
InChIInChI=1S/C13H13F5N2O3/c1-23-11(22)10(21)20-9(8-4-2-3-7-19-8)5-6-12(14,15)13(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,20,21)
InChIKeyOCFYXCHKPYWRLZ-UHFFFAOYSA-N
XLogP2.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate 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 methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate?
The IUPAC name of methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate (CID 86679024) is methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate.
What is the SMILES notation for methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate?
The canonical SMILES for methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate is COC(=O)C(=O)NC(CCC(F)(F)C(F)(F)F)c1ccccn1.
What is the InChIKey of methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate?
The InChIKey is OCFYXCHKPYWRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N2O3/c1-23-11(22)10(21)20-9(8-4-2-3-7-19-8)5-6-12(14,15)13(16,17)18/h2-4,7,9H,5-6H2,1H3,(H,20,21).
What are the key properties of methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate?
methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate has a molecular weight of 340.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[(4,4,5,5,5-pentafluoro-1-pyridin-2-ylpentyl)amino]acetate is sourced from PubChem (CID 86679024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).