ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate

C11H13FO3 — CID 11333326

IUPACethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](F)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H13FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/t9-,10-/m0/s1
InChIKeyXREBFBWTAMUWDH-UWVGGRQHSA-N
MW212.22 g/mol
LogP1.62
Rot. Bonds4

About ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate

ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate (PubChem CID 11333326) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
PubChem CID11333326
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Nameethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](F)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H13FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/t9-,10-/m0/s1
InChIKeyXREBFBWTAMUWDH-UWVGGRQHSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate (CID 11333326) is ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate is CCOC(=O)[C@@H](F)[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate?
The InChIKey is XREBFBWTAMUWDH-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H13FO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate?
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate has a molecular weight of 212.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 11333326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).