2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid

C12H13NO4 — CID 68556483

IUPAC2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid
SMILESCCOC(=O)C(C=Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)10(11(14)15)6-5-9-4-3-7-13-8-9/h3-8,10H,2H2,1H3,(H,14,15)
InChIKeyJXBSIHIWAZHXFR-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.36
Rot. Bonds5

About 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid

2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid (PubChem CID 68556483) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid
PubChem CID68556483
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid
SMILESCCOC(=O)C(C=Cc1cccnc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)10(11(14)15)6-5-9-4-3-7-13-8-9/h3-8,10H,2H2,1H3,(H,14,15)
InChIKeyJXBSIHIWAZHXFR-UHFFFAOYSA-N
XLogP1.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
4-pyridin-3-ylbut-3-enoic acid
CID 439
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
ethyl (5Z)-4-hydroxy-2-methyl-5-(pyridin-3-ylmethylidene)pyrrole-3-carboxylate
CID 135498075
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
(E)-1-pyridin-3-yloct-1-en-3-one
CID 70109374
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal
CID 153395781
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
(E)-4-pyridin-3-ylbut-3-enamide
CID 141387555

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid (CID 68556483) is 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid is CCOC(=O)C(C=Cc1cccnc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid?
The InChIKey is JXBSIHIWAZHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-12(16)10(11(14)15)6-5-9-4-3-7-13-8-9/h3-8,10H,2H2,1H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid?
2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-pyridin-3-ylbut-3-enoic acid is sourced from PubChem (CID 68556483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).