3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid

C11H11FO6 — CID 170824508

IUPAC3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)C(=O)O)c(F)c1
InChIInChI=1S/C11H11FO6/c1-18-11(17)5-2-3-6(7(12)4-5)8(13)9(14)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyADEWANOXUFWBAC-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.09
Rot. Bonds4

About 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid

3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170824508) has the molecular formula C11H11FO6 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170824508
Molecular FormulaC11H11FO6
Molecular Weight258.20 g/mol
Exact Mass258.05
IUPAC Name3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)C(=O)O)c(F)c1
InChIInChI=1S/C11H11FO6/c1-18-11(17)5-2-3-6(7(12)4-5)8(13)9(14)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyADEWANOXUFWBAC-UHFFFAOYSA-N
XLogP0.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170824441
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
3-(2-chloro-5-methoxycarbonyl-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170824623
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170823988
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid (CID 170824508) is 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid is COC(=O)c1ccc(C(O)C(O)C(=O)O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is ADEWANOXUFWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO6/c1-18-11(17)5-2-3-6(7(12)4-5)8(13)9(14)10(15)16/h2-4,8-9,13-14H,1H3,(H,15,16).
What are the key properties of 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid?
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 258.20 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).