(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one

C8H12BrNO2 — CID 175184111

IUPAC(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CBr)N1CCC(O)C1
InChIInChI=1S/C8H12BrNO2/c9-4-1-2-8(12)10-5-3-7(11)6-10/h1-2,7,11H,3-6H2/b2-1+
InChIKeyRBCPSXGYRILSDE-OWOJBTEDSA-N
MW234.09 g/mol
LogP0.53
Rot. Bonds2

About (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one

(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (PubChem CID 175184111) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
PubChem CID175184111
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CBr)N1CCC(O)C1
InChIInChI=1S/C8H12BrNO2/c9-4-1-2-8(12)10-5-3-7(11)6-10/h1-2,7,11H,3-6H2/b2-1+
InChIKeyRBCPSXGYRILSDE-OWOJBTEDSA-N
XLogP0.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-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 (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (CID 175184111) is (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is O=C(/C=C/CBr)N1CCC(O)C1.
What is the InChIKey of (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is RBCPSXGYRILSDE-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12BrNO2/c9-4-1-2-8(12)10-5-3-7(11)6-10/h1-2,7,11H,3-6H2/b2-1+.
What are the key properties of (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
(E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 234.09 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 175184111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).