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

C12H14BNO4 — CID 71616890

IUPAC[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C12H14BNO4/c1-8(15)14-12(13(16)17)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7,12,16-17H,6H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyXHUQDXLHUWKSRR-LBPRGKRZSA-N
MW247.06 g/mol
LogP0.49
Rot. Bonds4

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

[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid (PubChem CID 71616890) has the molecular formula C12H14BNO4 and a molecular weight of 247.06 g/mol. Its IUPAC name is [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid
PubChem CID71616890
Molecular FormulaC12H14BNO4
Molecular Weight247.06 g/mol
Exact Mass247.10
IUPAC Name[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C12H14BNO4/c1-8(15)14-12(13(16)17)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7,12,16-17H,6H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyXHUQDXLHUWKSRR-LBPRGKRZSA-N
XLogP0.49
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 50.49
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
7,8,9,10-tetrahydro-6H-benzofuro[6,7-d]azepine
CID 44451373
N-[2-(8,9-dihydro-7H-furo[3,2-f]chromen-1-yl)ethyl]acetamide
CID 9834952
N-[2-(5-Methoxy-2-phenyl-benzofuran-3-yl)-ethyl]-acetamide
CID 9839629
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-(2-Benzyl-5-methoxy-benzofuran-3-yl)-ethyl]-butyramide
CID 11810280
N-{2-[5-Methoxy-2-(2-methoxy-benzyl)-benzofuran-3-yl]-ethyl}-acetamide
CID 11824364
2-Benzo[b]furan-3-ylethylamine
CID 12420812

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid (CID 71616890) is [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid is CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid?
The InChIKey is XHUQDXLHUWKSRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14BNO4/c1-8(15)14-12(13(16)17)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7,12,16-17H,6H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid?
[(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid has a molecular weight of 247.06 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetamido-2-(1-benzofuran-3-yl)ethyl]boronic acid is sourced from PubChem (CID 71616890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).