methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

C11H13FO5 — CID 171863951

IUPACmethyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(F)cc1CO
InChIInChI=1S/C11H13FO5/c1-17-11(16)10(15)9(14)8-3-2-7(12)4-6(8)5-13/h2-4,9-10,13-15H,5H2,1H3
InChIKeyZFNKQVBEICUYEV-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.11
Rot. Bonds4

About methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate

methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (PubChem CID 171863951) has the molecular formula C11H13FO5 and a molecular weight of 244.22 g/mol. Its IUPAC name is methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
PubChem CID171863951
Molecular FormulaC11H13FO5
Molecular Weight244.22 g/mol
Exact Mass244.07
IUPAC Namemethyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(F)cc1CO
InChIInChI=1S/C11H13FO5/c1-17-11(16)10(15)9(14)8-3-2-7(12)4-6(8)5-13/h2-4,9-10,13-15H,5H2,1H3
InChIKeyZFNKQVBEICUYEV-UHFFFAOYSA-N
XLogP-0.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
3-[2-(aminomethyl)-4-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170823976
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
methyl 3-(6-fluoro-1H-indol-3-yl)-2,3-dihydroxypropanoate
CID 171865464
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
[2-[(1S)-1-amino-2-methylpropyl]-5-fluorophenyl]methanol
CID 130731463
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate (CID 171863951) is methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(F)cc1CO.
What is the InChIKey of methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
The InChIKey is ZFNKQVBEICUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO5/c1-17-11(16)10(15)9(14)8-3-2-7(12)4-6(8)5-13/h2-4,9-10,13-15H,5H2,1H3.
What are the key properties of methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate?
methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate has a molecular weight of 244.22 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-2-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).