ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate

C13H18FN3O3 — CID 114393915

IUPACethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H18FN3O3/c1-2-20-13(19)12(14)17-11(18)8-10(9-15-17)16-6-4-3-5-7-16/h8-9,12H,2-7H2,1H3
InChIKeyCQEOTJKGDZQQEA-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.26
Rot. Bonds4

About ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate

ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate (PubChem CID 114393915) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate
PubChem CID114393915
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nameethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate
SMILESCCOC(=O)C(F)n1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H18FN3O3/c1-2-20-13(19)12(14)17-11(18)8-10(9-15-17)16-6-4-3-5-7-16/h8-9,12H,2-7H2,1H3
InChIKeyCQEOTJKGDZQQEA-UHFFFAOYSA-N
XLogP1.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate (CID 114393915) is ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate is CCOC(=O)C(F)n1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate?
The InChIKey is CQEOTJKGDZQQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-2-20-13(19)12(14)17-11(18)8-10(9-15-17)16-6-4-3-5-7-16/h8-9,12H,2-7H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate?
ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate has a molecular weight of 283.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetate is sourced from PubChem (CID 114393915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).