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

C8H12BrNO2 — CID 163282641

IUPAC4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(C=CCBr)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
InChIKeyRBCPSXGYRILSDE-UHFFFAOYSA-N
MW234.09 g/mol
LogP0.53
Rot. Bonds2

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

4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (PubChem CID 163282641) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
PubChem CID163282641
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one
SMILESO=C(C=CCBr)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
InChIKeyRBCPSXGYRILSDE-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one (CID 163282641) is 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is O=C(C=CCBr)N1CCC(O)C1.
What is the InChIKey of 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is RBCPSXGYRILSDE-UHFFFAOYSA-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.
What are the key properties of 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one?
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 4-bromo-1-(3-hydroxypyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 163282641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).