4-(1H-pyrrol-2-yl)butylboronic acid

C8H14BNO2 — CID 57112268

IUPAC4-(1H-pyrrol-2-yl)butylboronic acid
SMILESOB(O)CCCCc1ccc[nH]1
InChIInChI=1S/C8H14BNO2/c11-9(12)6-2-1-4-8-5-3-7-10-8/h3,5,7,10-12H,1-2,4,6H2
InChIKeyWKKGOEYQMQPISD-UHFFFAOYSA-N
MW167.02 g/mol
LogP0.81
Rot. Bonds5

About 4-(1H-pyrrol-2-yl)butylboronic acid

4-(1H-pyrrol-2-yl)butylboronic acid (PubChem CID 57112268) has the molecular formula C8H14BNO2 and a molecular weight of 167.02 g/mol. Its IUPAC name is 4-(1H-pyrrol-2-yl)butylboronic acid.

Molecular Properties

Compound Name4-(1H-pyrrol-2-yl)butylboronic acid
PubChem CID57112268
Molecular FormulaC8H14BNO2
Molecular Weight167.02 g/mol
Exact Mass167.11
IUPAC Name4-(1H-pyrrol-2-yl)butylboronic acid
SMILESOB(O)CCCCc1ccc[nH]1
InChIInChI=1S/C8H14BNO2/c11-9(12)6-2-1-4-8-5-3-7-10-8/h3,5,7,10-12H,1-2,4,6H2
InChIKeyWKKGOEYQMQPISD-UHFFFAOYSA-N
XLogP0.81
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.02
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(1H-pyrrol-2-yl)butylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-henicosyl-1H-pyrrole
CID 173176320
2-hexacosyl-1H-pyrrole
CID 173177329
hydroxy-oxo-[5-(1H-pyrrol-2-yl)pentyl]phosphanium
CID 57287097
4-(1H-indol-2-yl)butylboronic acid
CID 67682562
2-pentyl-1H-azonine
CID 174935963
2-(1H-pyrrol-2-yl)ethylazanium
CID 51919094
3-(1H-pyrrol-2-yl)propyl hydrogen carbonate
CID 150891506
2-[4-[3-(2-phenylethyl)phenyl]butyl]-1H-pyrrole
CID 142106669
2-(5-nitropentyl)-1H-pyrrole
CID 67867044
2-methyl-5-(1H-pyrrol-2-yl)pentan-2-amine
CID 116925231
2-(1H-pyrrol-2-yl)acetic acid;4-(1H-pyrrol-2-yl)butanoic acid;6-(1H-pyrrol-2-yl)hexanoic acid;3-(1H-pyrrol-2-yl)propanoic acid;11-(1H-pyrrol-2-yl)undecanoic acid
CID 67904968
molecular hydrogen;2-propyl-1H-pyrrole
CID 157161964

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-2-yl)butylboronic acid?
The IUPAC name of 4-(1H-pyrrol-2-yl)butylboronic acid (CID 57112268) is 4-(1H-pyrrol-2-yl)butylboronic acid.
What is the SMILES notation for 4-(1H-pyrrol-2-yl)butylboronic acid?
The canonical SMILES for 4-(1H-pyrrol-2-yl)butylboronic acid is OB(O)CCCCc1ccc[nH]1.
What is the InChIKey of 4-(1H-pyrrol-2-yl)butylboronic acid?
The InChIKey is WKKGOEYQMQPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BNO2/c11-9(12)6-2-1-4-8-5-3-7-10-8/h3,5,7,10-12H,1-2,4,6H2.
What are the key properties of 4-(1H-pyrrol-2-yl)butylboronic acid?
4-(1H-pyrrol-2-yl)butylboronic acid has a molecular weight of 167.02 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-2-yl)butylboronic acid is sourced from PubChem (CID 57112268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).