methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate

C11H12FNO3 — CID 131865851

IUPACmethyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1ncc(C)cc1F
InChIInChI=1S/C11H12FNO3/c1-6-4-8(12)9(13-5-6)10(14)7(2)11(15)16-3/h4-5,7H,1-3H3
InChIKeyMIVBVFOBAXCJKQ-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate

methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate (PubChem CID 131865851) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate
PubChem CID131865851
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)C(=O)c1ncc(C)cc1F
InChIInChI=1S/C11H12FNO3/c1-6-4-8(12)9(13-5-6)10(14)7(2)11(15)16-3/h4-5,7H,1-3H3
InChIKeyMIVBVFOBAXCJKQ-UHFFFAOYSA-N
XLogP1.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.52
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

methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
3-fluoro-N-[2-(4-fluorophenyl)ethyl]-5-methylpyridine-2-carboxamide
CID 146074894
3-fluoro-5-methyl-N-(2-methyl-1,3-thiazol-5-yl)pyridine-2-carboxamide
CID 146074796
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
methyl 5-methyl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 135392315
methyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyridine-2-carboxylate
CID 175067958
methyl 5-(aminomethyl)-3-fluoropyridine-2-carboxylate
CID 117275720
methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate
CID 116997841
methyl 3-(2-bromo-6-fluorophenyl)-2-methyl-3-oxopropanoate
CID 114887659
1-(2-amino-5-methyl-3-pyridinyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456303
(6-carbamoyl-5-fluoro-3-pyridinyl)carbamic acid
CID 131986064
3,5-difluoro-N-methylpyridine-2-carboxamide
CID 58243777

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate (CID 131865851) is methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate is COC(=O)C(C)C(=O)c1ncc(C)cc1F.
What is the InChIKey of methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate?
The InChIKey is MIVBVFOBAXCJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-6-4-8(12)9(13-5-6)10(14)7(2)11(15)16-3/h4-5,7H,1-3H3.
What are the key properties of methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate?
methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate has a molecular weight of 225.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 131865851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).