ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

C17H25FN2O3 — CID 139579936

IUPACethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O
InChIInChI=1S/C17H25FN2O3/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3
InChIKeyBJSXEXLCSIQREM-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.15
Rot. Bonds7

About ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579936) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579936
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nameethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O
InChIInChI=1S/C17H25FN2O3/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3
InChIKeyBJSXEXLCSIQREM-UHFFFAOYSA-N
XLogP2.15
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate
CID 139579632
2-[5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579648
Ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579670
2-[5-[(3,3-Difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoic acid
CID 139579691
Ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxopyridin-1-yl]-4-methylpentanoate
CID 139579717
Ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579744
Ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579749
ethyl 2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579760
Ethyl 2-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 139579763
2-[5-[(3-Fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579845
Ethyl 2-[3-(difluoromethyl)-2-oxo-5-(2-oxoethyl)pyridin-1-yl]-4-methylpentanoate
CID 139579863
Ethyl 2-[3-(difluoromethyl)-2-oxo-5-prop-2-enylpyridin-1-yl]-4-methylpentanoate
CID 139579869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579936) is ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)C2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is BJSXEXLCSIQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-4-23-17(22)15(7-12(2)3)20-9-13(5-6-16(20)21)8-19-10-14(18)11-19/h5-6,9,12,14-15H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 324.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).