3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid

C11H13BrFNO3 — CID 117491139

IUPAC3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(Br)cc(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13BrFNO3/c1-17-5-6-2-7(12)3-8(10(6)13)9(4-14)11(15)16/h2-3,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyXSJDFJZKROQNOI-UHFFFAOYSA-N
MW306.13 g/mol
LogP1.86
Rot. Bonds5

About 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid

3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117491139) has the molecular formula C11H13BrFNO3 and a molecular weight of 306.13 g/mol. Its IUPAC name is 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
PubChem CID117491139
Molecular FormulaC11H13BrFNO3
Molecular Weight306.13 g/mol
Exact Mass305.01
IUPAC Name3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(Br)cc(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13BrFNO3/c1-17-5-6-2-7(12)3-8(10(6)13)9(4-14)11(15)16/h2-3,9H,4-5,14H2,1H3,(H,15,16)
InChIKeyXSJDFJZKROQNOI-UHFFFAOYSA-N
XLogP1.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]acetic acid
CID 117471362
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
3-amino-2-(5-bromo-3-fluoro-4-hydroxy-2-methoxyphenyl)propanoic acid
CID 117492875
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
2-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]acetic acid
CID 117471361
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(2,4,5-trifluorophenyl)propanoic acid
CID 84684316

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid (CID 117491139) is 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid is COCc1cc(Br)cc(C(CN)C(=O)O)c1F.
What is the InChIKey of 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is XSJDFJZKROQNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3/c1-17-5-6-2-7(12)3-8(10(6)13)9(4-14)11(15)16/h2-3,9H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid?
3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 306.13 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117491139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).