ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate

C9H9FN2O3 — CID 107595257

IUPACethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccncc1F
InChIInChI=1S/C9H9FN2O3/c1-2-15-9(14)8(13)12-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3,(H,11,12,13)
InChIKeyZVJKFKAQTHLGFK-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.72
Rot. Bonds2

About ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate

ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate (PubChem CID 107595257) has the molecular formula C9H9FN2O3 and a molecular weight of 212.18 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
PubChem CID107595257
Molecular FormulaC9H9FN2O3
Molecular Weight212.18 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccncc1F
InChIInChI=1S/C9H9FN2O3/c1-2-15-9(14)8(13)12-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3,(H,11,12,13)
InChIKeyZVJKFKAQTHLGFK-UHFFFAOYSA-N
XLogP0.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(3-fluoro-4-pyridinyl)-1-methylurea
CID 103886199
ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
CID 58603917
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
2-amino-N-(3-fluoro-4-pyridinyl)-3-methoxypropanamide
CID 107594933
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
2-amino-6-ethoxy-N-(3-fluoro-4-pyridinyl)benzamide
CID 107594556
N-(3-fluoro-4-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103946349
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
N-(3-fluoro-4-pyridinyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 107595584
3-(ethylamino)-N-(3-fluoro-4-pyridinyl)-2-methylpropanamide
CID 107595018
2,2-difluoro-N-(3-fluoro-4-pyridinyl)acetamide
CID 107595585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate (CID 107595257) is ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccncc1F.
What is the InChIKey of ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate?
The InChIKey is ZVJKFKAQTHLGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3/c1-2-15-9(14)8(13)12-7-3-4-11-5-6(7)10/h3-5H,2H2,1H3,(H,11,12,13).
What are the key properties of ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate?
ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate has a molecular weight of 212.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 107595257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).