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

C18H18BNO4 — CID 140861710

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H18BNO4/c21-18(10-13-6-2-1-3-7-13)20-17(19(22)23)11-14-12-24-16-9-5-4-8-15(14)16/h1-9,12,17,22-23H,10-11H2,(H,20,21)/t17-/m0/s1
InChIKeyXRRMRPLIEUPSEG-KRWDZBQOSA-N
MW323.16 g/mol
LogP1.71
Rot. Bonds6

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

[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861710) has the molecular formula C18H18BNO4 and a molecular weight of 323.16 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861710
Molecular FormulaC18H18BNO4
Molecular Weight323.16 g/mol
Exact Mass323.13
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H18BNO4/c21-18(10-13-6-2-1-3-7-13)20-17(19(22)23)11-14-12-24-16-9-5-4-8-15(14)16/h1-9,12,17,22-23H,10-11H2,(H,20,21)/t17-/m0/s1
InChIKeyXRRMRPLIEUPSEG-KRWDZBQOSA-N
XLogP1.71
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

M-3258
CID 138319683
S24014
CID 9998187
N-(2-(5-methoxybenzofuran-3-yl)ethyl)acetamide
CID 10059864
N-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-acetamide
CID 9839629
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-acrylamide
CID 9884156
N-{2-[2-(3-Fluoro-benzyl)-5-methoxy-benzofuran-3-yl]-ethyl}-acetamide
CID 9884406
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-acetamide
CID 9927219
But-3-enoic acid [2-(5-methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-amide
CID 10925712
But-3-enoic acid [2-(2-benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-amide
CID 10926138
N-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-acrylamide
CID 11723593
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-2-iodo-acetamide
CID 11733059
N-[2-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-butyramide
CID 11810280

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861710) is [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is O=C(Cc1ccccc1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is XRRMRPLIEUPSEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18BNO4/c21-18(10-13-6-2-1-3-7-13)20-17(19(22)23)11-14-12-24-16-9-5-4-8-15(14)16/h1-9,12,17,22-23H,10-11H2,(H,20,21)/t17-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 323.16 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).