ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate

C12H17F2NO4 — CID 114239149

IUPACethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(=O)N2CCCCC21
InChIInChI=1S/C12H17F2NO4/c1-2-19-10(17)12(13,14)11(18)7-9(16)15-6-4-3-5-8(11)15/h8,18H,2-7H2,1H3
InChIKeyIVNXFCOUXVIRAR-UHFFFAOYSA-N
MW277.27 g/mol
LogP0.70
Rot. Bonds3

About ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate

ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate (PubChem CID 114239149) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate
PubChem CID114239149
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Nameethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CC(=O)N2CCCCC21
InChIInChI=1S/C12H17F2NO4/c1-2-19-10(17)12(13,14)11(18)7-9(16)15-6-4-3-5-8(11)15/h8,18H,2-7H2,1H3
InChIKeyIVNXFCOUXVIRAR-UHFFFAOYSA-N
XLogP0.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate (CID 114239149) is ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate is CCOC(=O)C(F)(F)C1(O)CC(=O)N2CCCCC21.
What is the InChIKey of ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate?
The InChIKey is IVNXFCOUXVIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-2-19-10(17)12(13,14)11(18)7-9(16)15-6-4-3-5-8(11)15/h8,18H,2-7H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate?
ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate has a molecular weight of 277.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(1-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydroindolizin-1-yl)acetate is sourced from PubChem (CID 114239149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).