methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

C11H11FO5 — CID 117357003

IUPACmethyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(F)c2c(c1)OCCO2
InChIInChI=1S/C11H11FO5/c1-15-11(14)9(13)6-4-7(12)10-8(5-6)16-2-3-17-10/h4-5,9,13H,2-3H2,1H3
InChIKeyNCTDGYFYCBXIPZ-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.80
Rot. Bonds2

About methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (PubChem CID 117357003) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
PubChem CID117357003
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Namemethyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(F)c2c(c1)OCCO2
InChIInChI=1S/C11H11FO5/c1-15-11(14)9(13)6-4-7(12)10-8(5-6)16-2-3-17-10/h4-5,9,13H,2-3H2,1H3
InChIKeyNCTDGYFYCBXIPZ-UHFFFAOYSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117328174
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 117383481
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117304924
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117323253
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
methyl 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetate
CID 117466340
methyl 2-(3-fluoro-4-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117328416
3-amino-3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117390644

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (CID 117357003) is methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc(F)c2c(c1)OCCO2.
What is the InChIKey of methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The InChIKey is NCTDGYFYCBXIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-15-11(14)9(13)6-4-7(12)10-8(5-6)16-2-3-17-10/h4-5,9,13H,2-3H2,1H3.
What are the key properties of methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate has a molecular weight of 242.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is sourced from PubChem (CID 117357003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).