[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid

C11H14BNO4 — CID 155710289

IUPAC[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid
SMILESO=C1COCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H14BNO4/c14-11-8-17-6-5-13(11)7-9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
InChIKeyRSJKCFWVQZQEAD-UHFFFAOYSA-N
MW235.05 g/mol
LogP-1.27
Rot. Bonds3

About [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid

[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid (PubChem CID 155710289) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol. Its IUPAC name is [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid
PubChem CID155710289
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Name[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid
SMILESO=C1COCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C11H14BNO4/c14-11-8-17-6-5-13(11)7-9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2
InChIKeyRSJKCFWVQZQEAD-UHFFFAOYSA-N
XLogP-1.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
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 [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid (CID 155710289) is [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid is O=C1COCCN1Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid?
The InChIKey is RSJKCFWVQZQEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO4/c14-11-8-17-6-5-13(11)7-9-1-3-10(4-2-9)12(15)16/h1-4,15-16H,5-8H2.
What are the key properties of [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid?
[4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid has a molecular weight of 235.05 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-oxomorpholin-4-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).