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

C18H27FN2O3 — CID 139579749

IUPACethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)ccc1=O
InChIInChI=1S/C18H27FN2O3/c1-4-24-18(23)16(9-13(2)3)21-10-14(5-6-17(21)22)7-8-20-11-15(19)12-20/h5-6,10,13,15-16H,4,7-9,11-12H2,1-3H3
InChIKeyZIILIXYTHTZVNP-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.19
Rot. Bonds8

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

ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579749) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579749
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nameethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)ccc1=O
InChIInChI=1S/C18H27FN2O3/c1-4-24-18(23)16(9-13(2)3)21-10-14(5-6-17(21)22)7-8-20-11-15(19)12-20/h5-6,10,13,15-16H,4,7-9,11-12H2,1-3H3
InChIKeyZIILIXYTHTZVNP-UHFFFAOYSA-N
XLogP2.19
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579749) is ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1cc(CCN2CC(F)C2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is ZIILIXYTHTZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-4-24-18(23)16(9-13(2)3)21-10-14(5-6-17(21)22)7-8-20-11-15(19)12-20/h5-6,10,13,15-16H,4,7-9,11-12H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 338.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).