3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid

C11H13F2NO3 — CID 117364248

IUPAC3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1ccc(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13F2NO3/c1-17-5-6-2-3-8(12)9(10(6)13)7(4-14)11(15)16/h2-3,7H,4-5,14H2,1H3,(H,15,16)
InChIKeyDZFUCZFVASYMJW-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.24
Rot. Bonds5

About 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid

3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117364248) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
PubChem CID117364248
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1ccc(F)c(C(CN)C(=O)O)c1F
InChIInChI=1S/C11H13F2NO3/c1-17-5-6-2-3-8(12)9(10(6)13)7(4-14)11(15)16/h2-3,7H,4-5,14H2,1H3,(H,15,16)
InChIKeyDZFUCZFVASYMJW-UHFFFAOYSA-N
XLogP1.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
ethyl 2-[2,6-difluoro-3-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117404297
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117491139
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
2-amino-1-[2,3-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306249
3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
CID 117352563
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid (CID 117364248) is 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid is COCc1ccc(F)c(C(CN)C(=O)O)c1F.
What is the InChIKey of 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is DZFUCZFVASYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-17-5-6-2-3-8(12)9(10(6)13)7(4-14)11(15)16/h2-3,7H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid?
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 245.22 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117364248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).