[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid

C19H20BNO5 — CID 140861683

IUPAC[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCOc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIInChI=1S/C19H20BNO5/c1-25-16-9-5-8-15-14(12-26-19(15)16)11-17(20(23)24)21-18(22)10-13-6-3-2-4-7-13/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyKJGCIPUFCNTHLB-KRWDZBQOSA-N
MW353.18 g/mol
LogP1.72
Rot. Bonds7

About [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid

[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861683) has the molecular formula C19H20BNO5 and a molecular weight of 353.18 g/mol. Its IUPAC name is [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861683
Molecular FormulaC19H20BNO5
Molecular Weight353.18 g/mol
Exact Mass353.14
IUPAC Name[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCOc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIInChI=1S/C19H20BNO5/c1-25-16-9-5-8-15-14(12-26-19(15)16)11-17(20(23)24)21-18(22)10-13-6-3-2-4-7-13/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyKJGCIPUFCNTHLB-KRWDZBQOSA-N
XLogP1.72
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.72
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-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861683) is [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is COc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12.
What is the InChIKey of [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is KJGCIPUFCNTHLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BNO5/c1-25-16-9-5-8-15-14(12-26-19(15)16)11-17(20(23)24)21-18(22)10-13-6-3-2-4-7-13/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 353.18 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(7-methoxy-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).