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

C18H17BFNO4 — CID 140861774

IUPAC[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIInChI=1S/C18H17BFNO4/c20-15-8-4-7-14-13(11-25-18(14)15)10-16(19(23)24)21-17(22)9-12-5-2-1-3-6-12/h1-8,11,16,23-24H,9-10H2,(H,21,22)/t16-/m0/s1
InChIKeyWXVUZQMQYSSKNB-INIZCTEOSA-N
MW341.15 g/mol
LogP1.85
Rot. Bonds6

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

[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861774) has the molecular formula C18H17BFNO4 and a molecular weight of 341.15 g/mol. Its IUPAC name is [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861774
Molecular FormulaC18H17BFNO4
Molecular Weight341.15 g/mol
Exact Mass341.12
IUPAC Name[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIInChI=1S/C18H17BFNO4/c20-15-8-4-7-14-13(11-25-18(14)15)10-16(19(23)24)21-17(22)9-12-5-2-1-3-6-12/h1-8,11,16,23-24H,9-10H2,(H,21,22)/t16-/m0/s1
InChIKeyWXVUZQMQYSSKNB-INIZCTEOSA-N
XLogP1.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861774) is [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O.
What is the InChIKey of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is WXVUZQMQYSSKNB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17BFNO4/c20-15-8-4-7-14-13(11-25-18(14)15)10-16(19(23)24)21-17(22)9-12-5-2-1-3-6-12/h1-8,11,16,23-24H,9-10H2,(H,21,22)/t16-/m0/s1.
What are the key properties of [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 341.15 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(7-fluoro-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).