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

C10H11NO3 — CID 54382614

IUPACmethyl 3-oxo-2-pyridin-3-ylbutanoate
SMILESCOC(=O)C(C(C)=O)c1cccnc1
InChIInChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)8-4-3-5-11-6-8/h3-6,9H,1-2H3
InChIKeyVAZLHXNFMCARJX-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.93
Rot. Bonds3

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

methyl 3-oxo-2-pyridin-3-ylbutanoate (PubChem CID 54382614) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is methyl 3-oxo-2-pyridin-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-pyridin-3-ylbutanoate
PubChem CID54382614
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namemethyl 3-oxo-2-pyridin-3-ylbutanoate
SMILESCOC(=O)C(C(C)=O)c1cccnc1
InChIInChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)8-4-3-5-11-6-8/h3-6,9H,1-2H3
InChIKeyVAZLHXNFMCARJX-UHFFFAOYSA-N
XLogP0.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-pyridin-3-ylbutanamide
CID 166794153
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 81404347
methyl 2-(cyclopropylamino)-2-pyridin-3-ylacetate
CID 60795276
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
CID 23590816
methyl 2-(3-ethoxyphenyl)-3-oxobutanoate
CID 112512277

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-pyridin-3-ylbutanoate?
The IUPAC name of methyl 3-oxo-2-pyridin-3-ylbutanoate (CID 54382614) is methyl 3-oxo-2-pyridin-3-ylbutanoate.
What is the SMILES notation for methyl 3-oxo-2-pyridin-3-ylbutanoate?
The canonical SMILES for methyl 3-oxo-2-pyridin-3-ylbutanoate is COC(=O)C(C(C)=O)c1cccnc1.
What is the InChIKey of methyl 3-oxo-2-pyridin-3-ylbutanoate?
The InChIKey is VAZLHXNFMCARJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(12)9(10(13)14-2)8-4-3-5-11-6-8/h3-6,9H,1-2H3.
What are the key properties of methyl 3-oxo-2-pyridin-3-ylbutanoate?
methyl 3-oxo-2-pyridin-3-ylbutanoate has a molecular weight of 193.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-pyridin-3-ylbutanoate is sourced from PubChem (CID 54382614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).