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

C19H26BNO4 — CID 71617118

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCC1CCCCC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H26BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h4-5,8-9,13-14,18,23-24H,1-3,6-7,10-12H2,(H,21,22)/t18-/m0/s1
InChIKeyQYNYXQVRAYCMEM-SFHVURJKSA-N
MW343.23 g/mol
LogP2.83
Rot. Bonds7

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

[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid (PubChem CID 71617118) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
PubChem CID71617118
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCC1CCCCC1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H26BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h4-5,8-9,13-14,18,23-24H,1-3,6-7,10-12H2,(H,21,22)/t18-/m0/s1
InChIKeyQYNYXQVRAYCMEM-SFHVURJKSA-N
XLogP2.83
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.83
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-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid (CID 71617118) is [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid is O=C(CCC1CCCCC1)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid?
The InChIKey is QYNYXQVRAYCMEM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h4-5,8-9,13-14,18,23-24H,1-3,6-7,10-12H2,(H,21,22)/t18-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid has a molecular weight of 343.23 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid is sourced from PubChem (CID 71617118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).