ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate

C7H9F2NO3 — CID 155315575

IUPACethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H9F2NO3/c1-2-13-6(12)5(11)10-3-7(8,9)4-10/h2-4H2,1H3
InChIKeyOUECZXHTYMPZRX-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.03
Rot. Bonds1

About ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate

ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate (PubChem CID 155315575) has the molecular formula C7H9F2NO3 and a molecular weight of 193.15 g/mol. Its IUPAC name is ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate
PubChem CID155315575
Molecular FormulaC7H9F2NO3
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Nameethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C7H9F2NO3/c1-2-13-6(12)5(11)10-3-7(8,9)4-10/h2-4H2,1H3
InChIKeyOUECZXHTYMPZRX-UHFFFAOYSA-N
XLogP0.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2,2-trifluoroethyl)-N-methyl-acetoxyacetamide
CID 13090849
Methyl 2-(methyl(2,2,2-trifluoroethyl)amino)-2-oxoacetate
CID 86634926
Ethyl 2-((2-fluoroethyl)(methyl)amino)-2-oxoacetate
CID 86634927
Methyl 2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 89692910
Methyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate
CID 89692920
1-(3,3-Difluoroazetidin-1-yl)-2-methoxyethanone
CID 122269326
4,4,4-Trifluorobut-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567678
4,4,4-Trifluorobut-2-ynyl 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
CID 139567705
Prop-2-ynyl 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
CID 139567775
[2-(3-Fluoroazetidin-1-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 162768567
1-Ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114284
Methyl 2-(azetidin-1-yl)-2-oxoacetate
CID 14677033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate (CID 155315575) is ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CC(F)(F)C1.
What is the InChIKey of ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate?
The InChIKey is OUECZXHTYMPZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO3/c1-2-13-6(12)5(11)10-3-7(8,9)4-10/h2-4H2,1H3.
What are the key properties of ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate?
ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate has a molecular weight of 193.15 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-difluoroazetidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 155315575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).