3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid

C11H10FNO3 — CID 117319083

IUPAC3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)cc2ccoc12
InChIInChI=1S/C11H10FNO3/c12-7-3-6-1-2-16-11(6)8(4-7)9(13)5-10(14)15/h1-4,9H,5,13H2,(H,14,15)
InChIKeyIBFXIARBAZZCPJ-UHFFFAOYSA-N
MW223.20 g/mol
LogP2.05
Rot. Bonds3

About 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid

3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid (PubChem CID 117319083) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
PubChem CID117319083
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid
SMILESNC(CC(=O)O)c1cc(F)cc2ccoc12
InChIInChI=1S/C11H10FNO3/c12-7-3-6-1-2-16-11(6)8(4-7)9(13)5-10(14)15/h1-4,9H,5,13H2,(H,14,15)
InChIKeyIBFXIARBAZZCPJ-UHFFFAOYSA-N
XLogP2.05
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(3S)-3-amino-3-(2-aminofuran-3-yl)propanoic acid
CID 130725471
bis[1-amino-2-(5-fluoro-1-benzofuran-7-yl)-3-phenylpropyl] oxalate
CID 57123226
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
2-(5-fluoro-1-benzofuran-7-yl)propan-1-ol
CID 117284401
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
CID 53417335
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid (CID 117319083) is 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid is NC(CC(=O)O)c1cc(F)cc2ccoc12.
What is the InChIKey of 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid?
The InChIKey is IBFXIARBAZZCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-7-3-6-1-2-16-11(6)8(4-7)9(13)5-10(14)15/h1-4,9H,5,13H2,(H,14,15).
What are the key properties of 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid?
3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid has a molecular weight of 223.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-fluoro-1-benzofuran-7-yl)propanoic acid is sourced from PubChem (CID 117319083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).