[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid

C11H16BNO2 — CID 11550215

IUPAC[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CN1CCCC1
InChIInChI=1S/C11H16BNO2/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2
InChIKeyPHKRRMUMVOCZGZ-UHFFFAOYSA-N
MW205.07 g/mol
LogP-0.04
Rot. Bonds3

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

[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid (PubChem CID 11550215) has the molecular formula C11H16BNO2 and a molecular weight of 205.07 g/mol. Its IUPAC name is [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid
PubChem CID11550215
Molecular FormulaC11H16BNO2
Molecular Weight205.07 g/mol
Exact Mass205.13
IUPAC Name[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1CN1CCCC1
InChIInChI=1S/C11H16BNO2/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2
InChIKeyPHKRRMUMVOCZGZ-UHFFFAOYSA-N
XLogP-0.04
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid?
The IUPAC name of [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid (CID 11550215) is [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid is OB(O)c1ccccc1CN1CCCC1.
What is the InChIKey of [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid?
The InChIKey is PHKRRMUMVOCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO2/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2.
What are the key properties of [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid?
[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid has a molecular weight of 205.07 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 11550215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).