[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid

C13H18BNO2 — CID 67218801

IUPAC[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid
SMILESCC1=CCCN1CCc1ccc(B(O)O)cc1
InChIInChI=1S/C13H18BNO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h3-7,16-17H,2,8-10H2,1H3
InChIKeySBELRCWAEGPTHO-UHFFFAOYSA-N
MW231.10 g/mol
LogP0.52
Rot. Bonds4

About [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid

[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid (PubChem CID 67218801) has the molecular formula C13H18BNO2 and a molecular weight of 231.10 g/mol. Its IUPAC name is [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid
PubChem CID67218801
Molecular FormulaC13H18BNO2
Molecular Weight231.10 g/mol
Exact Mass231.14
IUPAC Name[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid
SMILESCC1=CCCN1CCc1ccc(B(O)O)cc1
InChIInChI=1S/C13H18BNO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h3-7,16-17H,2,8-10H2,1H3
InChIKeySBELRCWAEGPTHO-UHFFFAOYSA-N
XLogP0.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 50.52
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 [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid (CID 67218801) is [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid is CC1=CCCN1CCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid?
The InChIKey is SBELRCWAEGPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO2/c1-11-3-2-9-15(11)10-8-12-4-6-13(7-5-12)14(16)17/h3-7,16-17H,2,8-10H2,1H3.
What are the key properties of [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid?
[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid has a molecular weight of 231.10 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid is sourced from PubChem (CID 67218801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).