1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid

C13H13FO5 — CID 117423995

IUPAC1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
SMILESCOC(=O)c1cc(C2(C(=O)O)CCC2)cc(F)c1O
InChIInChI=1S/C13H13FO5/c1-19-11(16)8-5-7(6-9(14)10(8)15)13(12(17)18)3-2-4-13/h5-6,15H,2-4H2,1H3,(H,17,18)
InChIKeyKXULZTQQCVKFHF-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.82
Rot. Bonds3

About 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid

1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117423995) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117423995
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
SMILESCOC(=O)c1cc(C2(C(=O)O)CCC2)cc(F)c1O
InChIInChI=1S/C13H13FO5/c1-19-11(16)8-5-7(6-9(14)10(8)15)13(12(17)18)3-2-4-13/h5-6,15H,2-4H2,1H3,(H,17,18)
InChIKeyKXULZTQQCVKFHF-UHFFFAOYSA-N
XLogP1.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 117495291
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(3-chloro-5-fluoro-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117333149
2-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)-2-oxoacetic acid
CID 117356880
1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
CID 117114177
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid (CID 117423995) is 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid is COC(=O)c1cc(C2(C(=O)O)CCC2)cc(F)c1O.
What is the InChIKey of 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is KXULZTQQCVKFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO5/c1-19-11(16)8-5-7(6-9(14)10(8)15)13(12(17)18)3-2-4-13/h5-6,15H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid?
1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117423995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).