ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

C13H17FO3 — CID 62397600

IUPACethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(F)c1
InChIInChI=1S/C13H17FO3/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,15H,4H2,1-3H3
InChIKeyHWZBUDGIECRQLW-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.45
Rot. Bonds4

About ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate

ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 62397600) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID62397600
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Nameethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1cccc(F)c1
InChIInChI=1S/C13H17FO3/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,15H,4H2,1-3H3
InChIKeyHWZBUDGIECRQLW-UHFFFAOYSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
1-(3-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448822
ethyl 3-(2-chloro-6-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397211
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 62397600) is ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1cccc(F)c1.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is HWZBUDGIECRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-4-17-12(16)13(2,3)11(15)9-6-5-7-10(14)8-9/h5-8,11,15H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate?
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 240.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 62397600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).