ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

C12H15FO5 — CID 171866017

IUPACethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C12H15FO5/c1-2-18-12(17)11(16)10(15)8-5-3-4-7(6-14)9(8)13/h3-5,10-11,14-16H,2,6H2,1H3
InChIKeyBCXKHQDDZBRAST-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.28
Rot. Bonds5

About ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171866017) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171866017
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Nameethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C12H15FO5/c1-2-18-12(17)11(16)10(15)8-5-3-4-7(6-14)9(8)13/h3-5,10-11,14-16H,2,6H2,1H3
InChIKeyBCXKHQDDZBRAST-UHFFFAOYSA-N
XLogP0.28
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
methyl 3-(2,3-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863644

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (CID 171866017) is ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cccc(CO)c1F.
What is the InChIKey of ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is BCXKHQDDZBRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5/c1-2-18-12(17)11(16)10(15)8-5-3-4-7(6-14)9(8)13/h3-5,10-11,14-16H,2,6H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 258.24 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).