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

C14H18BNO5 — CID 147408764

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid
SMILESCOCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H18BNO5/c1-20-7-6-14(17)16-13(15(18)19)8-10-9-21-12-5-3-2-4-11(10)12/h2-5,9,13,18-19H,6-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyDQERLKUHEUIJOF-ZDUSSCGKSA-N
MW291.11 g/mol
LogP0.51
Rot. Bonds7

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

[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid (PubChem CID 147408764) has the molecular formula C14H18BNO5 and a molecular weight of 291.11 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid
PubChem CID147408764
Molecular FormulaC14H18BNO5
Molecular Weight291.11 g/mol
Exact Mass291.13
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid
SMILESCOCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H18BNO5/c1-20-7-6-14(17)16-13(15(18)19)8-10-9-21-12-5-3-2-4-11(10)12/h2-5,9,13,18-19H,6-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyDQERLKUHEUIJOF-ZDUSSCGKSA-N
XLogP0.51
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 50.51
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-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid (CID 147408764) is [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid is COCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid?
The InChIKey is DQERLKUHEUIJOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BNO5/c1-20-7-6-14(17)16-13(15(18)19)8-10-9-21-12-5-3-2-4-11(10)12/h2-5,9,13,18-19H,6-8H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid has a molecular weight of 291.11 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-(3-methoxypropanoylamino)ethyl]boronic acid is sourced from PubChem (CID 147408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).