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

C19H20BNO4 — CID 140861702

IUPAC[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIInChI=1S/C19H20BNO4/c1-13-6-5-9-16-15(12-25-19(13)16)11-17(20(23)24)21-18(22)10-14-7-3-2-4-8-14/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyBOTOTAFWXOQROJ-KRWDZBQOSA-N
MW337.18 g/mol
LogP2.02
Rot. Bonds6

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

[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861702) has the molecular formula C19H20BNO4 and a molecular weight of 337.18 g/mol. Its IUPAC name is [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861702
Molecular FormulaC19H20BNO4
Molecular Weight337.18 g/mol
Exact Mass337.15
IUPAC Name[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIInChI=1S/C19H20BNO4/c1-13-6-5-9-16-15(12-25-19(13)16)11-17(20(23)24)21-18(22)10-14-7-3-2-4-8-14/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyBOTOTAFWXOQROJ-KRWDZBQOSA-N
XLogP2.02
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.02
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-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861702) is [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is Cc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12.
What is the InChIKey of [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is BOTOTAFWXOQROJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BNO4/c1-13-6-5-9-16-15(12-25-19(13)16)11-17(20(23)24)21-18(22)10-14-7-3-2-4-8-14/h2-9,12,17,23-24H,10-11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 337.18 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(7-methyl-1-benzofuran-3-yl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).