3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid

C12H14BrNO3 — CID 117483188

IUPAC3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(Br)ccc1OC1CC1
InChIInChI=1S/C12H14BrNO3/c13-7-1-4-11(17-8-2-3-8)9(5-7)10(14)6-12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyOKIMSOZXQJQWHY-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.46
Rot. Bonds5

About 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid

3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid (PubChem CID 117483188) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
PubChem CID117483188
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(Br)ccc1OC1CC1
InChIInChI=1S/C12H14BrNO3/c13-7-1-4-11(17-8-2-3-8)9(5-7)10(14)6-12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16)
InChIKeyOKIMSOZXQJQWHY-UHFFFAOYSA-N
XLogP2.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
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1-(5-bromo-2-cyclopropyloxyphenyl)-2-(methylamino)ethanol
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3-(5-bromo-2-cyclopropyloxyphenyl)-2-methylpropanoic acid
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3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid (CID 117483188) is 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid is NC(CC(=O)O)c1cc(Br)ccc1OC1CC1.
What is the InChIKey of 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid?
The InChIKey is OKIMSOZXQJQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-7-1-4-11(17-8-2-3-8)9(5-7)10(14)6-12(15)16/h1,4-5,8,10H,2-3,6,14H2,(H,15,16).
What are the key properties of 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid?
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid is sourced from PubChem (CID 117483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).