3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid

C13H15FO5 — CID 117428706

IUPAC3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc2c(c1F)OCCO2
InChIInChI=1S/C13H15FO5/c1-7(13(15)16)5-8-6-9-12(19-4-3-18-9)10(14)11(8)17-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyNIQVPSGAFHVVLQ-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.87
Rot. Bonds4

About 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid

3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid (PubChem CID 117428706) has the molecular formula C13H15FO5 and a molecular weight of 270.26 g/mol. Its IUPAC name is 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
PubChem CID117428706
Molecular FormulaC13H15FO5
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Name3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
SMILESCOc1c(CC(C)C(=O)O)cc2c(c1F)OCCO2
InChIInChI=1S/C13H15FO5/c1-7(13(15)16)5-8-6-9-12(19-4-3-18-9)10(14)11(8)17-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyNIQVPSGAFHVVLQ-UHFFFAOYSA-N
XLogP1.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
1-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methoxymethanamine
CID 117359360
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117468767
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
2-amino-3-(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117430623
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117378854

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid (CID 117428706) is 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid is COc1c(CC(C)C(=O)O)cc2c(c1F)OCCO2.
What is the InChIKey of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
The InChIKey is NIQVPSGAFHVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5/c1-7(13(15)16)5-8-6-9-12(19-4-3-18-9)10(14)11(8)17-2/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid?
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117428706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).