diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate

C13H15FN2O4 — CID 67541474

IUPACdiethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnccc1F)C(=O)OCC
InChIInChI=1S/C13H15FN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-8-15-6-5-10(11)14/h5-8,16H,3-4H2,1-2H3
InChIKeyRHZBMMXFSYVJBO-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.64
Rot. Bonds6

About diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate

diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate (PubChem CID 67541474) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
PubChem CID67541474
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namediethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cnccc1F)C(=O)OCC
InChIInChI=1S/C13H15FN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-8-15-6-5-10(11)14/h5-8,16H,3-4H2,1-2H3
InChIKeyRHZBMMXFSYVJBO-UHFFFAOYSA-N
XLogP1.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[[(5-fluoro-6-pyridin-4-yl-2-pyridinyl)amino]methylidene]propanedioate
CID 13309023
diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl 2-[(3-fluoro-4-pyridinyl)amino]-2-oxoacetate
CID 107595257
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate (CID 67541474) is diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cnccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate?
The InChIKey is RHZBMMXFSYVJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-3-19-12(17)9(13(18)20-4-2)7-16-11-8-15-6-5-10(11)14/h5-8,16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate?
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate has a molecular weight of 282.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate is sourced from PubChem (CID 67541474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).