[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid

C16H18BNO3 — CID 168512778

IUPAC[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(Oc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C16H18BNO3/c19-17(20)13-7-9-14(10-8-13)21-16-6-2-1-5-15(16)18-11-3-4-12-18/h1-2,5-10,19-20H,3-4,11-12H2
InChIKeyZXNMTZIATRWCPM-UHFFFAOYSA-N
MW283.14 g/mol
LogP1.76
Rot. Bonds4

About [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid

[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid (PubChem CID 168512778) has the molecular formula C16H18BNO3 and a molecular weight of 283.14 g/mol. Its IUPAC name is [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid
PubChem CID168512778
Molecular FormulaC16H18BNO3
Molecular Weight283.14 g/mol
Exact Mass283.14
IUPAC Name[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(Oc2ccccc2N2CCCC2)cc1
InChIInChI=1S/C16H18BNO3/c19-17(20)13-7-9-14(10-8-13)21-16-6-2-1-5-15(16)18-11-3-4-12-18/h1-2,5-10,19-20H,3-4,11-12H2
InChIKeyZXNMTZIATRWCPM-UHFFFAOYSA-N
XLogP1.76
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 51.76
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-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid?
The IUPAC name of [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid (CID 168512778) is [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid.
What is the SMILES notation for [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid?
The canonical SMILES for [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid is OB(O)c1ccc(Oc2ccccc2N2CCCC2)cc1.
What is the InChIKey of [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid?
The InChIKey is ZXNMTZIATRWCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO3/c19-17(20)13-7-9-14(10-8-13)21-16-6-2-1-5-15(16)18-11-3-4-12-18/h1-2,5-10,19-20H,3-4,11-12H2.
What are the key properties of [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid?
[4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid has a molecular weight of 283.14 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyrrolidin-1-ylphenoxy)phenyl]boronic acid is sourced from PubChem (CID 168512778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).