ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate

C13H12F2N2O3 — CID 90325383

IUPACethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc2cccnc2n1
InChIInChI=1S/C13H12F2N2O3/c1-2-20-12(19)13(14,15)10(18)9-6-5-8-4-3-7-16-11(8)17-9/h3-7,10,18H,2H2,1H3
InChIKeyHYVIJOVWPIHHQG-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate

ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate (PubChem CID 90325383) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate
PubChem CID90325383
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1ccc2cccnc2n1
InChIInChI=1S/C13H12F2N2O3/c1-2-20-12(19)13(14,15)10(18)9-6-5-8-4-3-7-16-11(8)17-9/h3-7,10,18H,2H2,1H3
InChIKeyHYVIJOVWPIHHQG-UHFFFAOYSA-N
XLogP1.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate (CID 90325383) is ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate is CCOC(=O)C(F)(F)C(O)c1ccc2cccnc2n1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate?
The InChIKey is HYVIJOVWPIHHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-2-20-12(19)13(14,15)10(18)9-6-5-8-4-3-7-16-11(8)17-9/h3-7,10,18H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate has a molecular weight of 282.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-(1,8-naphthyridin-2-yl)propanoate is sourced from PubChem (CID 90325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).