[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid

C13H16BNO5 — CID 148542355

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid
SMILESCOCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C13H16BNO5/c1-19-8-13(16)15-12(14(17)18)6-9-7-20-11-5-3-2-4-10(9)11/h2-5,7,12,17-18H,6,8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMSKOQFOAPAPXPT-LBPRGKRZSA-N
MW277.09 g/mol
LogP0.12
Rot. Bonds6

About [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid (PubChem CID 148542355) has the molecular formula C13H16BNO5 and a molecular weight of 277.09 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid
PubChem CID148542355
Molecular FormulaC13H16BNO5
Molecular Weight277.09 g/mol
Exact Mass277.11
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid
SMILESCOCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C13H16BNO5/c1-19-8-13(16)15-12(14(17)18)6-9-7-20-11-5-3-2-4-10(9)11/h2-5,7,12,17-18H,6,8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyMSKOQFOAPAPXPT-LBPRGKRZSA-N
XLogP0.12
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid (CID 148542355) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid is COCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid?
The InChIKey is MSKOQFOAPAPXPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BNO5/c1-19-8-13(16)15-12(14(17)18)6-9-7-20-11-5-3-2-4-10(9)11/h2-5,7,12,17-18H,6,8H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid has a molecular weight of 277.09 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-methoxyacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 148542355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).