ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate

C11H11FO5 — CID 117356992

IUPACethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C11H11FO5/c1-2-15-11(14)9(13)6-3-4-7-10(8(6)12)17-5-16-7/h3-4,9,13H,2,5H2,1H3
InChIKeyFCSJAJADMWTJFG-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate

ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate (PubChem CID 117356992) has the molecular formula C11H11FO5 and a molecular weight of 242.20 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
PubChem CID117356992
Molecular FormulaC11H11FO5
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc2c(c1F)OCO2
InChIInChI=1S/C11H11FO5/c1-2-15-11(14)9(13)6-3-4-7-10(8(6)12)17-5-16-7/h3-4,9,13H,2,5H2,1H3
InChIKeyFCSJAJADMWTJFG-UHFFFAOYSA-N
XLogP1.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-fluoro-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyacetate
CID 117352699
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
ethyl 2-(3-bromo-2-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117472831
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
ethyl 2-[2-(dimethylamino)-4-fluorophenyl]-2-hydroxyacetate
CID 117108833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate (CID 117356992) is ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc2c(c1F)OCO2.
What is the InChIKey of ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The InChIKey is FCSJAJADMWTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO5/c1-2-15-11(14)9(13)6-3-4-7-10(8(6)12)17-5-16-7/h3-4,9,13H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate has a molecular weight of 242.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117356992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).