tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate

C13H15NO3 — CID 54388748

IUPACtert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)C=Cc1cccnc1
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)11(15)7-6-10-5-4-8-14-9-10/h4-9H,1-3H3
InChIKeyVFCSZJXBJPZSBY-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate

tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate (PubChem CID 54388748) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
PubChem CID54388748
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nametert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
SMILESCC(C)(C)OC(=O)C(=O)C=Cc1cccnc1
InChIInChI=1S/C13H15NO3/c1-13(2,3)17-12(16)11(15)7-6-10-5-4-8-14-9-10/h4-9H,1-3H3
InChIKeyVFCSZJXBJPZSBY-UHFFFAOYSA-N
XLogP2.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NE)-N-(pyridin-3-ylmethylidene)carbamate
CID 11481157
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
(E)-N-(4-hydroxy-2-methylbutan-2-yl)-3-pyridin-3-ylprop-2-enamide
CID 113343229
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
tert-butyl N-methyl-N-[(E)-5-pyridin-3-ylpent-4-en-2-yl]carbamate
CID 22144483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate?
The IUPAC name of tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate (CID 54388748) is tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate.
What is the SMILES notation for tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate?
The canonical SMILES for tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate is CC(C)(C)OC(=O)C(=O)C=Cc1cccnc1.
What is the InChIKey of tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate?
The InChIKey is VFCSZJXBJPZSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)11(15)7-6-10-5-4-8-14-9-10/h4-9H,1-3H3.
What are the key properties of tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate?
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate has a molecular weight of 233.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate is sourced from PubChem (CID 54388748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).