1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one

C14H21NO2 — CID 79109205

IUPAC1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CC2CCOCC2)c1
InChIInChI=1S/C14H21NO2/c1-2-3-14(16)13-4-7-15(11-13)10-12-5-8-17-9-6-12/h4,7,11-12H,2-3,5-6,8-10H2,1H3
InChIKeyGZYSDXTUHYSHEM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.90
Rot. Bonds5

About 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one

1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one (PubChem CID 79109205) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
PubChem CID79109205
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CC2CCOCC2)c1
InChIInChI=1S/C14H21NO2/c1-2-3-14(16)13-4-7-15(11-13)10-12-5-8-17-9-6-12/h4,7,11-12H,2-3,5-6,8-10H2,1H3
InChIKeyGZYSDXTUHYSHEM-UHFFFAOYSA-N
XLogP2.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-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 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one (CID 79109205) is 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(CC2CCOCC2)c1.
What is the InChIKey of 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The InChIKey is GZYSDXTUHYSHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-14(16)13-4-7-15(11-13)10-12-5-8-17-9-6-12/h4,7,11-12H,2-3,5-6,8-10H2,1H3.
What are the key properties of 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one?
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79109205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).