3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate

C12H17NO5 — CID 140602018

IUPAC3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(O)CCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO5/c1-9(14)6-8-18-12(17)3-2-7-13-10(15)4-5-11(13)16/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyMBQCBKOBULVFLY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.01
Rot. Bonds7

About 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate

3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 140602018) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID140602018
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(O)CCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO5/c1-9(14)6-8-18-12(17)3-2-7-13-10(15)4-5-11(13)16/h4-5,9,14H,2-3,6-8H2,1H3
InChIKeyMBQCBKOBULVFLY-UHFFFAOYSA-N
XLogP0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate 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 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 140602018) is 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CC(O)CCOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is MBQCBKOBULVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-9(14)6-8-18-12(17)3-2-7-13-10(15)4-5-11(13)16/h4-5,9,14H,2-3,6-8H2,1H3.
What are the key properties of 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 255.27 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 140602018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).