ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate

C12H13F2NO4 — CID 110481826

IUPACethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCOc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO4/c1-2-18-12(17)11(16)15-3-4-19-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyFXSZGQFHXULIPG-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.02
Rot. Bonds5

About ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate

ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate (PubChem CID 110481826) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate
PubChem CID110481826
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Nameethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCOc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO4/c1-2-18-12(17)11(16)15-3-4-19-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16)
InChIKeyFXSZGQFHXULIPG-UHFFFAOYSA-N
XLogP1.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-difluorophenoxy)ethyl]-2-ethoxyethanamine
CID 62784360
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
ethyl 2-[2-[2-(3,5-difluorophenyl)acetyl]hydrazinyl]-2-oxoacetate
CID 156738033
ethyl 4-(3,5-difluorophenoxy)-2-(ethylamino)-2-methylbutanoate
CID 62784331
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
CID 20833927
ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
CID 55809428
3-(3,5-difluorophenoxy)-N,N-dimethylpropanamide
CID 176703397
2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
CID 91656034
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
(2R)-2-amino-N-[2-[3-fluoro-5-(trifluoromethyl)phenoxy]ethyl]-3-methylbutanamide
CID 118661024
ethyl 2-oxo-2-[(2,3,5,6-tetramethylphenyl)methylamino]acetate
CID 115141970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate (CID 110481826) is ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCOc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate?
The InChIKey is FXSZGQFHXULIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-2-18-12(17)11(16)15-3-4-19-10-6-8(13)5-9(14)7-10/h5-7H,2-4H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate?
ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate has a molecular weight of 273.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-difluorophenoxy)ethylamino]-2-oxoacetate is sourced from PubChem (CID 110481826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).