ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate

C12H15FO3 — CID 23236665

IUPACethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](O)c1cccc(C)c1
InChIInChI=1S/C12H15FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h4-7,10-11,14H,3H2,1-2H3/t10?,11-/m1/s1
InChIKeyISFLUQNJHIQHAS-RRKGBCIJSA-N
MW226.25 g/mol
LogP1.93
Rot. Bonds4

About ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate

ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate (PubChem CID 23236665) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
PubChem CID23236665
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(F)[C@H](O)c1cccc(C)c1
InChIInChI=1S/C12H15FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h4-7,10-11,14H,3H2,1-2H3/t10?,11-/m1/s1
InChIKeyISFLUQNJHIQHAS-RRKGBCIJSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
2,2-diethoxy-1-(3-methylphenyl)ethanol
CID 79494986
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
2-ethoxy-1-(3-methylphenyl)pentan-1-ol
CID 116711307
ethyl (3S)-3-amino-2-fluoro-3-(3-iodophenyl)propanoate
CID 171249950
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate?
The IUPAC name of ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate (CID 23236665) is ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate is CCOC(=O)C(F)[C@H](O)c1cccc(C)c1.
What is the InChIKey of ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate?
The InChIKey is ISFLUQNJHIQHAS-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-16-12(15)10(13)11(14)9-6-4-5-8(2)7-9/h4-7,10-11,14H,3H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate?
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate has a molecular weight of 226.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 23236665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).