ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate

C13H13F3N2O4 — CID 122251292

IUPACethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C13H13F3N2O4/c1-2-21-12(20)11(19)18-6-9(7-18)22-10-5-8(3-4-17-10)13(14,15)16/h3-5,9H,2,6-7H2,1H3
InChIKeyMNNPYEFGXIRLPT-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate

ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate (PubChem CID 122251292) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate
PubChem CID122251292
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Nameethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate
SMILESCCOC(=O)C(=O)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C13H13F3N2O4/c1-2-21-12(20)11(19)18-6-9(7-18)22-10-5-8(3-4-17-10)13(14,15)16/h3-5,9H,2,6-7H2,1H3
InChIKeyMNNPYEFGXIRLPT-UHFFFAOYSA-N
XLogP1.25
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate (CID 122251292) is ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate is CCOC(=O)C(=O)N1CC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate?
The InChIKey is MNNPYEFGXIRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-2-21-12(20)11(19)18-6-9(7-18)22-10-5-8(3-4-17-10)13(14,15)16/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate?
ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate has a molecular weight of 318.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]acetate is sourced from PubChem (CID 122251292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).