tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate

C13H17NO3 — CID 66338711

IUPACtert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccncc1
InChIInChI=1S/C13H17NO3/c1-9(12(16)17-13(2,3)4)11(15)10-5-7-14-8-6-10/h5-9H,1-4H3
InChIKeyYLZVNYIERLCHTB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate

tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate (PubChem CID 66338711) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
PubChem CID66338711
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccncc1
InChIInChI=1S/C13H17NO3/c1-9(12(16)17-13(2,3)4)11(15)10-5-7-14-8-6-10/h5-9H,1-4H3
InChIKeyYLZVNYIERLCHTB-UHFFFAOYSA-N
XLogP2.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.24
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

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
tert-butyl 2-methyl-3-oxo-3-thiophen-2-ylpropanoate
CID 66338153
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
CID 165488428
(2S)-2-bromo-1-pyridin-4-ylpropan-1-one
CID 86316487
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate (CID 66338711) is tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate is CC(C(=O)OC(C)(C)C)C(=O)c1ccncc1.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate?
The InChIKey is YLZVNYIERLCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(12(16)17-13(2,3)4)11(15)10-5-7-14-8-6-10/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate?
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate has a molecular weight of 235.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 66338711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).