1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one

C8H14BrNO3S — CID 131223544

IUPAC1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N(S(=O)(=O)CBr)C(C)C1C
InChIInChI=1S/C8H14BrNO3S/c1-5-6(2)8(11)10(7(5)3)14(12,13)4-9/h5-7H,4H2,1-3H3
InChIKeyHLWRBZZINWHEML-UHFFFAOYSA-N
MW284.18 g/mol
LogP1.17
Rot. Bonds2

About 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one

1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one (PubChem CID 131223544) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one
PubChem CID131223544
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Name1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one
SMILESCC1C(=O)N(S(=O)(=O)CBr)C(C)C1C
InChIInChI=1S/C8H14BrNO3S/c1-5-6(2)8(11)10(7(5)3)14(12,13)4-9/h5-7H,4H2,1-3H3
InChIKeyHLWRBZZINWHEML-UHFFFAOYSA-N
XLogP1.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
CID 130941367
1,4-dichloro-3,3,5-trimethylpiperidine-2,6-dione
CID 167200783
1-(2-aminobutyl)-3,4,5-trimethylpyrrolidin-2-one
CID 131097871
1-[2-(aminomethyl)prop-2-enyl]-3,4,5-trimethylpyrrolidin-2-one
CID 131198115
1-(3-chloro-2-hydroxypropyl)-3,4,5-trimethylpyrrolidin-2-one
CID 130899092
1-(bromomethylsulfonyl)-2,6-dimethylpiperidine
CID 83085192
1-(bromomethylsulfonyl)-2,3,5-trimethylpiperidine
CID 114594667
1-(bromomethylsulfonyl)-2,3-dimethylpiperidine
CID 83085659
potassium 3-amino-2-methyl-4-oxoazetidine-1-sulfonate
CID 158795309
ethane;1-ethyl-3,5-dimethylpyrrolidin-2-one
CID 178164464
(2S,3S)-3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 159927921
3-amino-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 4133026

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one?
The IUPAC name of 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one (CID 131223544) is 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one is CC1C(=O)N(S(=O)(=O)CBr)C(C)C1C.
What is the InChIKey of 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one?
The InChIKey is HLWRBZZINWHEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c1-5-6(2)8(11)10(7(5)3)14(12,13)4-9/h5-7H,4H2,1-3H3.
What are the key properties of 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one?
1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one has a molecular weight of 284.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3,4,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 131223544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).