(1-methylpyrrolidin-2-yl)methyl methanesulfonate

C7H15NO3S — CID 20597147

IUPAC(1-methylpyrrolidin-2-yl)methyl methanesulfonate
SMILESCN1CCCC1COS(C)(=O)=O
InChIInChI=1S/C7H15NO3S/c1-8-5-3-4-7(8)6-11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyOWHLBMIKCGVFPT-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds3

About (1-methylpyrrolidin-2-yl)methyl methanesulfonate

(1-methylpyrrolidin-2-yl)methyl methanesulfonate (PubChem CID 20597147) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl methanesulfonate
PubChem CID20597147
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-methylpyrrolidin-2-yl)methyl methanesulfonate
SMILESCN1CCCC1COS(C)(=O)=O
InChIInChI=1S/C7H15NO3S/c1-8-5-3-4-7(8)6-11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyOWHLBMIKCGVFPT-UHFFFAOYSA-N
XLogP0.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-pyrrolidin-2-yl]methyl methanesulfonate
CID 124584223
[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 87237910
(2S)-4-fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
CID 146652116
4-Fluoro-1-methyl-2-(methylsulfanyloxymethyl)pyrrolidine
CID 164904322
[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661066
[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661067
(1-Methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate
CID 19077561
(Pyrrolidin-2-yl)methyl methanesulfonate
CID 19433642
(1-Methanesulfonylpyrrolidin-2-yl)methanol
CID 20696594
[(2S)-1-Methanesulfonylpyrrolidin-2-yl]methanol
CID 28345644
[(2R)-1-methanesulfonylpyrrolidin-2-yl]methanol
CID 39086670
[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate
CID 54544023

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl methanesulfonate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl methanesulfonate (CID 20597147) is (1-methylpyrrolidin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl methanesulfonate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl methanesulfonate is CN1CCCC1COS(C)(=O)=O.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl methanesulfonate?
The InChIKey is OWHLBMIKCGVFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-8-5-3-4-7(8)6-11-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl methanesulfonate?
(1-methylpyrrolidin-2-yl)methyl methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 20597147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).