2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one

C14H25NO2 — CID 79548620

IUPAC2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CCCCO
InChIInChI=1S/C14H25NO2/c16-11-4-3-9-15-10-5-7-13(15)12-6-1-2-8-14(12)17/h12-13,16H,1-11H2
InChIKeyJYIWNDTVFDPCRU-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.98
Rot. Bonds5

About 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79548620) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79548620
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CCCCO
InChIInChI=1S/C14H25NO2/c16-11-4-3-9-15-10-5-7-13(15)12-6-1-2-8-14(12)17/h12-13,16H,1-11H2
InChIKeyJYIWNDTVFDPCRU-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 79548620) is 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1CCCCO.
What is the InChIKey of 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is JYIWNDTVFDPCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c16-11-4-3-9-15-10-5-7-13(15)12-6-1-2-8-14(12)17/h12-13,16H,1-11H2.
What are the key properties of 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 239.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxybutyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79548620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).