3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid

C13H12FNO4 — CID 110488680

IUPAC3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1coc2ccc(F)cc12
InChIInChI=1S/C13H12FNO4/c14-9-1-2-11-10(6-9)8(7-19-11)5-12(16)15-4-3-13(17)18/h1-2,6-7H,3-5H2,(H,15,16)(H,17,18)
InChIKeyUTGXDAMAKOVKQU-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.71
Rot. Bonds5

About 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid

3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid (PubChem CID 110488680) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid
PubChem CID110488680
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1coc2ccc(F)cc12
InChIInChI=1S/C13H12FNO4/c14-9-1-2-11-10(6-9)8(7-19-11)5-12(16)15-4-3-13(17)18/h1-2,6-7H,3-5H2,(H,15,16)(H,17,18)
InChIKeyUTGXDAMAKOVKQU-UHFFFAOYSA-N
XLogP1.71
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-1-benzofuran-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 110488713
N-tert-butyl-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 110488706
N-(2,5-dimethylphenyl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860149
N-(3-chlorophenyl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860141
2-(5-methyl-1-benzofuran-3-yl)-N-(2-phenylethyl)acetamide
CID 18872386
N-(2-benzoyl-1-benzofuran-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860659
3-(chloromethyl)-5-fluoro-1-benzofuran
CID 18184314
2-(5-fluoro-1-benzofuran-3-yl)-1-piperidin-1-ylethanone
CID 110488716
N-hexyl-2-(5-hydroxy-1-benzofuran-3-yl)acetamide
CID 18360692
5-fluoro-3-(methylsulfanylmethyl)-1-benzofuran
CID 117174338
3-[[2-(2,4,6-trifluorophenyl)acetyl]amino]propanoic acid
CID 110487520
3-[(4-fluoro-2-iodobenzoyl)amino]propanoic acid
CID 115596361

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid (CID 110488680) is 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1coc2ccc(F)cc12.
What is the InChIKey of 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid?
The InChIKey is UTGXDAMAKOVKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c14-9-1-2-11-10(6-9)8(7-19-11)5-12(16)15-4-3-13(17)18/h1-2,6-7H,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid?
3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 110488680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).