[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid

C18H19BN2O5 — CID 140861719

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
SMILESCOc1cccc(CC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)n1
InChIInChI=1S/C18H19BN2O5/c1-25-18-8-4-5-13(20-18)10-17(22)21-16(19(23)24)9-12-11-26-15-7-3-2-6-14(12)15/h2-8,11,16,23-24H,9-10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyPKZOIPCOOWGCKB-INIZCTEOSA-N
MW354.17 g/mol
LogP1.12
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid (PubChem CID 140861719) has the molecular formula C18H19BN2O5 and a molecular weight of 354.17 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
PubChem CID140861719
Molecular FormulaC18H19BN2O5
Molecular Weight354.17 g/mol
Exact Mass354.14
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid
SMILESCOc1cccc(CC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)n1
InChIInChI=1S/C18H19BN2O5/c1-25-18-8-4-5-13(20-18)10-17(22)21-16(19(23)24)9-12-11-26-15-7-3-2-6-14(12)15/h2-8,11,16,23-24H,9-10H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyPKZOIPCOOWGCKB-INIZCTEOSA-N
XLogP1.12
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.12
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-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid (CID 140861719) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid is COc1cccc(CC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)n1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid?
The InChIKey is PKZOIPCOOWGCKB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19BN2O5/c1-25-18-8-4-5-13(20-18)10-17(22)21-16(19(23)24)9-12-11-26-15-7-3-2-6-14(12)15/h2-8,11,16,23-24H,9-10H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid has a molecular weight of 354.17 g/mol, XLogP of 1.12, 7 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-(6-methoxy-2-pyridinyl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).