4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C11H17NO4 — CID 76943983

IUPAC4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C11H17NO4/c13-8-2-4-9-3-1-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16)
InChIKeyCEGJOWKSXUACSQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.39
Rot. Bonds5

About 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 76943983) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID76943983
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1CCCO
InChIInChI=1S/C11H17NO4/c13-8-2-4-9-3-1-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16)
InChIKeyCEGJOWKSXUACSQ-UHFFFAOYSA-N
XLogP0.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid 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 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 76943983) is 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCCC1CCCO.
What is the InChIKey of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is CEGJOWKSXUACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c13-8-2-4-9-3-1-7-12(9)10(14)5-6-11(15)16/h5-6,9,13H,1-4,7-8H2,(H,15,16).
What are the key properties of 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).