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

C16H16BN3O4 — CID 140861690

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1
InChIKeyCVSVLKJLLAPSRC-AWEZNQCLSA-N
MW325.13 g/mol
LogP0.50
Rot. Bonds6

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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 140861690) 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-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID140861690
Molecular FormulaC16H16BN3O4
Molecular Weight325.13 g/mol
Exact Mass325.12
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1
InChIKeyCVSVLKJLLAPSRC-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid (CID 140861690) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is CVSVLKJLLAPSRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16BN3O4/c21-16(9-15-18-6-3-7-19-15)20-14(17(22)23)8-11-10-24-13-5-2-1-4-12(11)13/h1-7,10,14,22-23H,8-9H2,(H,20,21)/t14-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-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-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).