3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine

C12H23BrN2O2S — CID 80676287

IUPAC3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CN2CCCC2CBr)C1
InChIInChI=1S/C12H23BrN2O2S/c1-18(16,17)15-7-2-4-11(10-15)9-14-6-3-5-12(14)8-13/h11-12H,2-10H2,1H3
InChIKeyLIKFBLYXHZOVCI-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.52
Rot. Bonds4

About 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine

3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 80676287) has the molecular formula C12H23BrN2O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID80676287
Molecular FormulaC12H23BrN2O2S
Molecular Weight339.30 g/mol
Exact Mass338.07
IUPAC Name3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CN2CCCC2CBr)C1
InChIInChI=1S/C12H23BrN2O2S/c1-18(16,17)15-7-2-4-11(10-15)9-14-6-3-5-12(14)8-13/h11-12H,2-10H2,1H3
InChIKeyLIKFBLYXHZOVCI-UHFFFAOYSA-N
XLogP1.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.52
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-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]ethanone
CID 79610693
[3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926264
2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
CID 81212973
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
7-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,4-diazepane
CID 79622838
(2R)-2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 82713447
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 129422437
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine (CID 80676287) is 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(CN2CCCC2CBr)C1.
What is the InChIKey of 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is LIKFBLYXHZOVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2S/c1-18(16,17)15-7-2-4-11(10-15)9-14-6-3-5-12(14)8-13/h11-12H,2-10H2,1H3.
What are the key properties of 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine?
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 339.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 80676287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).