methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate

C11H13NO3 — CID 62551773

IUPACmethyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
SMILESCOC(=O)C(C)C(=O)Cc1ccncc1
InChIInChI=1S/C11H13NO3/c1-8(11(14)15-2)10(13)7-9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyIJMUTXADABNOKN-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.00
Rot. Bonds4

About methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate

methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate (PubChem CID 62551773) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
PubChem CID62551773
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
SMILESCOC(=O)C(C)C(=O)Cc1ccncc1
InChIInChI=1S/C11H13NO3/c1-8(11(14)15-2)10(13)7-9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyIJMUTXADABNOKN-UHFFFAOYSA-N
XLogP1.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
CID 67926501
4-amino-3-methyl-1-pyridin-4-ylbutan-2-one
CID 116564669
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-(pyridin-4-ylmethoxy)propanoate
CID 83213951
methyl 2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]propanoate
CID 103960996
methyl 2-(2-pyridin-4-ylethylamino)propanoate
CID 61499767
1,1-difluoro-3-pyridin-4-ylpropan-2-one
CID 112699124
methyl 2-phenyl-2-[(2-pyridin-4-ylacetyl)amino]acetate
CID 62109189
ethyl 2-(2-pyridin-4-ylacetyl)pentanoate
CID 83048780
methyl 2-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanoate
CID 79406364
N-(2-methylpropyl)-2-pyridin-4-ylacetamide
CID 78975326
methyl 2-methyl-3-(2-pyridin-4-ylethylamino)butanoate
CID 79392378

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate?
The IUPAC name of methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate (CID 62551773) is methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate?
The canonical SMILES for methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate is COC(=O)C(C)C(=O)Cc1ccncc1.
What is the InChIKey of methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate?
The InChIKey is IJMUTXADABNOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(11(14)15-2)10(13)7-9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate?
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate has a molecular weight of 207.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate is sourced from PubChem (CID 62551773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).