2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

C13H16BrNO3 — CID 117499178

IUPAC2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-8(13(16)17)9-3-4-12(11(14)5-9)18-10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeySZPXOJSXEKOKDQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.33
Rot. Bonds4

About 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid

2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117499178) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117499178
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(OC2CN(C)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-8(13(16)17)9-3-4-12(11(14)5-9)18-10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeySZPXOJSXEKOKDQ-UHFFFAOYSA-N
XLogP2.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]ethanamine
CID 117459164
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
1-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propan-2-ol
CID 117483795
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
(1R)-1-(3-bromo-4-cyclopentyloxyphenyl)ethanamine
CID 78937703

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid (CID 117499178) is 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is CC(C(=O)O)c1ccc(OC2CN(C)C2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is SZPXOJSXEKOKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(13(16)17)9-3-4-12(11(14)5-9)18-10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid?
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117499178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).