methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate

C11H13FO3 — CID 15953451

IUPACmethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-7,10,13H,1-2H3/t7-,10+/m0/s1
InChIKeyZGNHEBBZJSSFAF-OIBJUYFYSA-N
MW212.22 g/mol
LogP1.67
Rot. Bonds3

About methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate

methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate (PubChem CID 15953451) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
PubChem CID15953451
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Namemethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-7,10,13H,1-2H3/t7-,10+/m0/s1
InChIKeyZGNHEBBZJSSFAF-OIBJUYFYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate (CID 15953451) is methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate is COC(=O)[C@@H](C)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
The InChIKey is ZGNHEBBZJSSFAF-OIBJUYFYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-7(11(14)15-2)10(13)8-3-5-9(12)6-4-8/h3-7,10,13H,1-2H3/t7-,10+/m0/s1.
What are the key properties of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate?
methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate has a molecular weight of 212.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 15953451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).