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

C16H16BN3O4 — CID 140861784

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cnccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(8-12-9-18-5-6-19-12)20-15(17(22)23)7-11-10-24-14-4-2-1-3-13(11)14/h1-6,9-10,15,22-23H,7-8H2,(H,20,21)/t15-/m0/s1
InChIKeyCDFIDSVYHTYZIG-HNNXBMFYSA-N
MW325.13 g/mol
LogP0.50
Rot. Bonds6

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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 140861784) has the molecular formula C16H16BN3O4 and a molecular weight of 325.13 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID140861784
Molecular FormulaC16H16BN3O4
Molecular Weight325.13 g/mol
Exact Mass325.12
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cnccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(8-12-9-18-5-6-19-12)20-15(17(22)23)7-11-10-24-14-4-2-1-3-13(11)14/h1-6,9-10,15,22-23H,7-8H2,(H,20,21)/t15-/m0/s1
InChIKeyCDFIDSVYHTYZIG-HNNXBMFYSA-N
XLogP0.50
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 50.50
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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-4-ylacetyl)amino]ethyl]boronic acid
CID 140861708
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-ylacetyl)amino]ethyl]boronic acid
CID 140861720
N-(dibenzo[b,d]furan-3-ylmethyl)-4-(pyrazin-2-yl)benzamide
CID 134156571
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(5-ethoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
CID 140861697
[2-(Benzofuran-3-yl)-1-[[2-(2-pyridyl)acetyl]amino]ethyl]boronic acid
CID 140861713
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
CID 140861715
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
CID 140861719
[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid
CID 140861773
2-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1-benzofuran-7-carboxamide
CID 28767802
N-[(R)-1-benzofuran-2-yl(phenyl)methyl]pyrazine-2-carboxamide
CID 52288731
[3-(1-Benzofuran-3-ylmethylamino)-4-pyridinyl]methanol
CID 75436013

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid (CID 140861784) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1cnccn1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is CDFIDSVYHTYZIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16BN3O4/c21-16(8-12-9-18-5-6-19-12)20-15(17(22)23)7-11-10-24-14-4-2-1-3-13(11)14/h1-6,9-10,15,22-23H,7-8H2,(H,20,21)/t15-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrazin-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 325.13 g/mol, XLogP of 0.50, 6 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-pyrazin-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).