2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid

C13H13FO4 — CID 117383305

IUPAC2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
SMILESO=C(O)CC(c1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H13FO4/c14-8-3-4-9(11(5-8)13(17)18)10(6-12(15)16)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyCFBCSWQZBSCKCI-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.49
Rot. Bonds5

About 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid

2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid (PubChem CID 117383305) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
PubChem CID117383305
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid
SMILESO=C(O)CC(c1ccc(F)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H13FO4/c14-8-3-4-9(11(5-8)13(17)18)10(6-12(15)16)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,15,16)(H,17,18)
InChIKeyCFBCSWQZBSCKCI-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
2-[(R)-amino(cyclopropyl)methyl]-5-fluorobenzoic acid
CID 131869097
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
4-(2-carboxy-1-cyclopropylethyl)-2,3,6-trifluorobenzoic acid
CID 117465468
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-cyclopropyl-3-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 117393605
3-cyclopropyl-3-(4-ethoxy-2-fluorophenyl)propanoic acid
CID 117383667
3-cyclopropyl-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321662
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852
3-cyclopropyl-3-(5-ethyl-2,4-difluorophenyl)propanoic acid
CID 117388767

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid (CID 117383305) is 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid is O=C(O)CC(c1ccc(F)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid?
The InChIKey is CFBCSWQZBSCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c14-8-3-4-9(11(5-8)13(17)18)10(6-12(15)16)7-1-2-7/h3-5,7,10H,1-2,6H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid?
2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-1-cyclopropylethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 117383305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).