methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate

C11H13FO4 — CID 174611795

IUPACmethyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(F)OC
InChIInChI=1S/C11H13FO4/c1-15-9(12)11(14,10(13)16-2)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3
InChIKeyLGBJFHIZTCJESJ-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.99
Rot. Bonds4

About methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate

methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate (PubChem CID 174611795) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate
PubChem CID174611795
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Namemethyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate
SMILESCOC(=O)C(O)(c1ccccc1)C(F)OC
InChIInChI=1S/C11H13FO4/c1-15-9(12)11(14,10(13)16-2)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3
InChIKeyLGBJFHIZTCJESJ-UHFFFAOYSA-N
XLogP0.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate?
The IUPAC name of methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate (CID 174611795) is methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate.
What is the SMILES notation for methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate?
The canonical SMILES for methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate is COC(=O)C(O)(c1ccccc1)C(F)OC.
What is the InChIKey of methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate?
The InChIKey is LGBJFHIZTCJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-15-9(12)11(14,10(13)16-2)8-6-4-3-5-7-8/h3-7,9,14H,1-2H3.
What are the key properties of methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate?
methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate has a molecular weight of 228.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-hydroxy-3-methoxy-2-phenylpropanoate is sourced from PubChem (CID 174611795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).