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

C17H17BN2O5 — CID 140861716

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
SMILESO=C(COc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O5/c21-17(11-24-13-4-3-7-19-9-13)20-16(18(22)23)8-12-10-25-15-6-2-1-5-14(12)15/h1-7,9-10,16,22-23H,8,11H2,(H,20,21)/t16-/m0/s1
InChIKeyFJAMETHGRRKVNI-INIZCTEOSA-N
MW340.14 g/mol
LogP0.95
Rot. Bonds7

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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid (PubChem CID 140861716) has the molecular formula C17H17BN2O5 and a molecular weight of 340.14 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
PubChem CID140861716
Molecular FormulaC17H17BN2O5
Molecular Weight340.14 g/mol
Exact Mass340.12
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
SMILESO=C(COc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O5/c21-17(11-24-13-4-3-7-19-9-13)20-16(18(22)23)8-12-10-25-15-6-2-1-5-14(12)15/h1-7,9-10,16,22-23H,8,11H2,(H,20,21)/t16-/m0/s1
InChIKeyFJAMETHGRRKVNI-INIZCTEOSA-N
XLogP0.95
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
CID 156776837
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetyl]amino]ethyl]boronic acid
CID 166523979
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid (CID 140861716) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid is O=C(COc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid?
The InChIKey is FJAMETHGRRKVNI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BN2O5/c21-17(11-24-13-4-3-7-19-9-13)20-16(18(22)23)8-12-10-25-15-6-2-1-5-14(12)15/h1-7,9-10,16,22-23H,8,11H2,(H,20,21)/t16-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid has a molecular weight of 340.14 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).