2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine

C12H24BrNO2S — CID 103521871

IUPAC2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)C1CBr
InChIInChI=1S/C12H24BrNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeySGGFXCACLVGKCV-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.86
Rot. Bonds4

About 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine

2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine (PubChem CID 103521871) has the molecular formula C12H24BrNO2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
PubChem CID103521871
Molecular FormulaC12H24BrNO2S
Molecular Weight326.30 g/mol
Exact Mass325.07
IUPAC Name2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)C1CBr
InChIInChI=1S/C12H24BrNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeySGGFXCACLVGKCV-UHFFFAOYSA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
CID 103521877
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 102788716
2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
CID 102788511
1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788521
[3-methyl-1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-2-yl]methanol
CID 102782226
[1-(3-aminopropylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102778572
[3-methyl-1-[2-(methylamino)ethylsulfonyl]pyrrolidin-2-yl]methanol
CID 102782218
2-(bromomethyl)-3-methyl-1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine
CID 102788595
[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786449
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 102788139

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine (CID 103521871) is 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine is CC1CCN(S(=O)(=O)CCC(C)(C)C)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The InChIKey is SGGFXCACLVGKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine has a molecular weight of 326.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine is sourced from PubChem (CID 103521871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).