1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one

C13H16BrNO2S — CID 104511995

IUPAC1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)9-5-11(16)15(6-9)12(17)8-4-10(14)18-7-8/h4,7,9H,5-6H2,1-3H3
InChIKeyQZCZLYTVURGWPT-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.55
Rot. Bonds1

About 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one

1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one (PubChem CID 104511995) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one
PubChem CID104511995
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2csc(Br)c2)C1
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)9-5-11(16)15(6-9)12(17)8-4-10(14)18-7-8/h4,7,9H,5-6H2,1-3H3
InChIKeyQZCZLYTVURGWPT-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one (CID 104511995) is 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(C(=O)c2csc(Br)c2)C1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one?
The InChIKey is QZCZLYTVURGWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-13(2,3)9-5-11(16)15(6-9)12(17)8-4-10(14)18-7-8/h4,7,9H,5-6H2,1-3H3.
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one?
1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one has a molecular weight of 330.25 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104511995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).