3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid

C13H15BrO3 — CID 117481881

IUPAC3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)ccc1OC1CC1)C(=O)O
InChIInChI=1S/C13H15BrO3/c1-8(13(15)16)6-9-7-10(14)2-5-12(9)17-11-3-4-11/h2,5,7-8,11H,3-4,6H2,1H3,(H,15,16)
InChIKeyCBLJYZCAXBNEHH-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.25
Rot. Bonds5

About 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid

3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid (PubChem CID 117481881) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid
PubChem CID117481881
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cc(Br)ccc1OC1CC1)C(=O)O
InChIInChI=1S/C13H15BrO3/c1-8(13(15)16)6-9-7-10(14)2-5-12(9)17-11-3-4-11/h2,5,7-8,11H,3-4,6H2,1H3,(H,15,16)
InChIKeyCBLJYZCAXBNEHH-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid (CID 117481881) is 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid is CC(Cc1cc(Br)ccc1OC1CC1)C(=O)O.
What is the InChIKey of 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid?
The InChIKey is CBLJYZCAXBNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8(13(15)16)6-9-7-10(14)2-5-12(9)17-11-3-4-11/h2,5,7-8,11H,3-4,6H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid?
3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117481881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).