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

C17H24F2N2O3 — CID 139579717

IUPACethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C17H24F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3
InChIKeyIVLQTRSPHMALCZ-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.45
Rot. Bonds7

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

ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579717) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579717
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nameethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O
InChIInChI=1S/C17H24F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3
InChIKeyIVLQTRSPHMALCZ-UHFFFAOYSA-N
XLogP2.45
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579717) is ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CN2CC(F)(F)C2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is IVLQTRSPHMALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-4-24-16(23)14(7-12(2)3)21-9-13(5-6-15(21)22)8-20-10-17(18,19)11-20/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 342.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3,3-difluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).