methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate

C12H15FO5 — CID 171895486

IUPACmethyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1c(F)cccc1OC
InChIInChI=1S/C12H15FO5/c1-17-9-5-3-4-7(13)11(9)12(16)8(14)6-10(15)18-2/h3-5,8,12,14,16H,6H2,1-2H3
InChIKeyNHTSJBITQLBDRG-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.79
Rot. Bonds5

About methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate

methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895486) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171895486
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1c(F)cccc1OC
InChIInChI=1S/C12H15FO5/c1-17-9-5-3-4-7(13)11(9)12(16)8(14)6-10(15)18-2/h3-5,8,12,14,16H,6H2,1-2H3
InChIKeyNHTSJBITQLBDRG-UHFFFAOYSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
3-amino-1-(2-fluoro-6-methoxyphenyl)-2-methylpropan-1-ol
CID 65434086
methyl 2-[[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]amino]acetate
CID 97334412
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845
methyl 2-(2-fluoro-6-methoxyphenyl)-2-hydroxyacetate
CID 117305035
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
1-(2-fluoro-6-methoxyphenyl)ethane-1,2-diol
CID 146455332
methyl (2S)-2-amino-2-(2-fluoro-6-methoxyphenyl)acetate;hydrochloride
CID 171210665

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate (CID 171895486) is methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1c(F)cccc1OC.
What is the InChIKey of methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is NHTSJBITQLBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO5/c1-17-9-5-3-4-7(13)11(9)12(16)8(14)6-10(15)18-2/h3-5,8,12,14,16H,6H2,1-2H3.
What are the key properties of methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate?
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 258.24 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).