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

C17H17BN2O4 — CID 140861720

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O4/c21-17(8-12-4-3-7-19-10-12)20-16(18(22)23)9-13-11-24-15-6-2-1-5-14(13)15/h1-7,10-11,16,22-23H,8-9H2,(H,20,21)/t16-/m0/s1
InChIKeyZKQWMHKXJMGVFF-INIZCTEOSA-N
MW324.15 g/mol
LogP1.11
Rot. Bonds6

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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid (PubChem CID 140861720) has the molecular formula C17H17BN2O4 and a molecular weight of 324.15 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
PubChem CID140861720
Molecular FormulaC17H17BN2O4
Molecular Weight324.15 g/mol
Exact Mass324.13
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O4/c21-17(8-12-4-3-7-19-10-12)20-16(18(22)23)9-13-11-24-15-6-2-1-5-14(13)15/h1-7,10-11,16,22-23H,8-9H2,(H,20,21)/t16-/m0/s1
InChIKeyZKQWMHKXJMGVFF-INIZCTEOSA-N
XLogP1.11
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 51.11
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-pyridin-3-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid (CID 140861720) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1cccnc1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is ZKQWMHKXJMGVFF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BN2O4/c21-17(8-12-4-3-7-19-10-12)20-16(18(22)23)9-13-11-24-15-6-2-1-5-14(13)15/h1-7,10-11,16,22-23H,8-9H2,(H,20,21)/t16-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 324.15 g/mol, XLogP of 1.11, 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-pyridin-3-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).