ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate

C13H17BrFNO3 — CID 139579791

IUPACethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(F)c(Br)cc1=O
InChIInChI=1S/C13H17BrFNO3/c1-4-19-13(18)11(5-8(2)3)16-7-10(15)9(14)6-12(16)17/h6-8,11H,4-5H2,1-3H3
InChIKeyBIVVIYZAJSJTPA-UHFFFAOYSA-N
MW334.19 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate

ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate (PubChem CID 139579791) has the molecular formula C13H17BrFNO3 and a molecular weight of 334.19 g/mol. Its IUPAC name is ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
PubChem CID139579791
Molecular FormulaC13H17BrFNO3
Molecular Weight334.19 g/mol
Exact Mass333.04
IUPAC Nameethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(F)c(Br)cc1=O
InChIInChI=1S/C13H17BrFNO3/c1-4-19-13(18)11(5-8(2)3)16-7-10(15)9(14)6-12(16)17/h6-8,11H,4-5H2,1-3H3
InChIKeyBIVVIYZAJSJTPA-UHFFFAOYSA-N
XLogP2.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 175087963
ethane;ethyl 2-(5-bromo-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 156728590
5-bromo-3-fluoro-1H-pyridin-2-one;ethyl 2-(5-bromo-3-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2,4-dimethylpentanoate
CID 165092609
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
lithium;ethyl 2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
CID 169430380
lithium;ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;hydroxide
CID 162037650
2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781100
ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
CID 164800915
ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]pentanoate
CID 146183465
lithium;2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate;hydroxide
CID 159653011
2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781214
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate (CID 139579791) is ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(F)c(Br)cc1=O.
What is the InChIKey of ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate?
The InChIKey is BIVVIYZAJSJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3/c1-4-19-13(18)11(5-8(2)3)16-7-10(15)9(14)6-12(16)17/h6-8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate?
ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate has a molecular weight of 334.19 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-5-fluoro-2-oxo-1-pyridinyl)-4-methylpentanoate is sourced from PubChem (CID 139579791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).