methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate

C13H16F2O4 — CID 59335976

IUPACmethyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C13H16F2O4/c1-13(2,12(17)19-4)11(16)7-5-9(15)10(18-3)6-8(7)14/h5-6,11,16H,1-4H3
InChIKeyYEVFPQGKKJJMGB-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.21
Rot. Bonds4

About methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate

methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 59335976) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID59335976
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C13H16F2O4/c1-13(2,12(17)19-4)11(16)7-5-9(15)10(18-3)6-8(7)14/h5-6,11,16H,1-4H3
InChIKeyYEVFPQGKKJJMGB-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028
2-(2,5-difluoro-4-methoxyphenyl)-2-(methylamino)acetamide
CID 116961673
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
2-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116847082
2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetic acid
CID 117310492
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849719
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116938095
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
1-(2,5-difluoro-4-methoxyphenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 59335976) is methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(O)c1cc(F)c(OC)cc1F.
What is the InChIKey of methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is YEVFPQGKKJJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-13(2,12(17)19-4)11(16)7-5-9(15)10(18-3)6-8(7)14/h5-6,11,16H,1-4H3.
What are the key properties of methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate?
methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 274.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluoro-4-methoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 59335976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).