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

C19H17BN2O4 — CID 140861772

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H17BN2O4/c21-11-14-6-2-1-5-13(14)10-19(23)22-18(20(24)25)9-15-12-26-17-8-4-3-7-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23)/t18-/m0/s1
InChIKeyLYUFCYKQDHPIFQ-SFHVURJKSA-N
MW348.17 g/mol
LogP1.59
Rot. Bonds6

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

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid (PubChem CID 140861772) has the molecular formula C19H17BN2O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
PubChem CID140861772
Molecular FormulaC19H17BN2O4
Molecular Weight348.17 g/mol
Exact Mass348.13
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H17BN2O4/c21-11-14-6-2-1-5-13(14)10-19(23)22-18(20(24)25)9-15-12-26-17-8-4-3-7-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23)/t18-/m0/s1
InChIKeyLYUFCYKQDHPIFQ-SFHVURJKSA-N
XLogP1.59
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.59
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-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid (CID 140861772) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid is N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The InChIKey is LYUFCYKQDHPIFQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17BN2O4/c21-11-14-6-2-1-5-13(14)10-19(23)22-18(20(24)25)9-15-12-26-17-8-4-3-7-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23)/t18-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid has a molecular weight of 348.17 g/mol, XLogP of 1.59, 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-(2-cyanophenyl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).