2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C11H11BrO4 — CID 118656220

IUPAC2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(O)c(Br)cc21
InChIInChI=1S/C11H11BrO4/c1-5(11(14)15)7-4-16-10-3-9(13)8(12)2-6(7)10/h2-3,5,7,13H,4H2,1H3,(H,14,15)/t5?,7-/m0/s1
InChIKeyNJSOGLSXJVQIFE-MSZQBOFLSA-N
MW287.11 g/mol
LogP2.35
Rot. Bonds2

About 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 118656220) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID118656220
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1COc2cc(O)c(Br)cc21
InChIInChI=1S/C11H11BrO4/c1-5(11(14)15)7-4-16-10-3-9(13)8(12)2-6(7)10/h2-3,5,7,13H,4H2,1H3,(H,14,15)/t5?,7-/m0/s1
InChIKeyNJSOGLSXJVQIFE-MSZQBOFLSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 118656220) is 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C(=O)O)[C@@H]1COc2cc(O)c(Br)cc21.
What is the InChIKey of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is NJSOGLSXJVQIFE-MSZQBOFLSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-5(11(14)15)7-4-16-10-3-9(13)8(12)2-6(7)10/h2-3,5,7,13H,4H2,1H3,(H,14,15)/t5?,7-/m0/s1.
What are the key properties of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 118656220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).