3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine

C10H20BrNO2S — CID 130769955

IUPAC3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine
SMILESCC1CN(S(=O)(=O)CC(C)(C)C)CC1Br
InChIInChI=1S/C10H20BrNO2S/c1-8-5-12(6-9(8)11)15(13,14)7-10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPHUAWPBBKRWBQT-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.08
Rot. Bonds2

About 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine

3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine (PubChem CID 130769955) has the molecular formula C10H20BrNO2S and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine
PubChem CID130769955
Molecular FormulaC10H20BrNO2S
Molecular Weight298.25 g/mol
Exact Mass297.04
IUPAC Name3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine
SMILESCC1CN(S(=O)(=O)CC(C)(C)C)CC1Br
InChIInChI=1S/C10H20BrNO2S/c1-8-5-12(6-9(8)11)15(13,14)7-10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPHUAWPBBKRWBQT-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.08
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

4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948
4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 114683761
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 102962709
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
CID 114683726
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
1-(2,2-dimethylpropylsulfonyl)-4-ethylpiperazine
CID 126759837
1-[1-(2,2-dimethylpropylsulfonyl)piperidin-4-yl]ethanol
CID 106837151

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine?
The IUPAC name of 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine (CID 130769955) is 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine.
What is the SMILES notation for 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine?
The canonical SMILES for 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine is CC1CN(S(=O)(=O)CC(C)(C)C)CC1Br.
What is the InChIKey of 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine?
The InChIKey is PHUAWPBBKRWBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2S/c1-8-5-12(6-9(8)11)15(13,14)7-10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine?
3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine has a molecular weight of 298.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dimethylpropylsulfonyl)-4-methylpyrrolidine is sourced from PubChem (CID 130769955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).