2-pyrrolidin-1-ylethyl methanesulfonate

C7H15NO3S — CID 13174334

IUPAC2-pyrrolidin-1-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCCC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-7-6-8-4-2-3-5-8/h2-7H2,1H3
InChIKeyNAMJHSOLDSDXDE-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds4

About 2-pyrrolidin-1-ylethyl methanesulfonate

2-pyrrolidin-1-ylethyl methanesulfonate (PubChem CID 13174334) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl methanesulfonate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl methanesulfonate
PubChem CID13174334
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name2-pyrrolidin-1-ylethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCCC1
InChIInChI=1S/C7H15NO3S/c1-12(9,10)11-7-6-8-4-2-3-5-8/h2-7H2,1H3
InChIKeyNAMJHSOLDSDXDE-UHFFFAOYSA-N
XLogP0.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

Methyl-pyrrolidine methanesulfonate
CID 17873278
3-Fluoro-1-(2-methylsulfanyloxyethyl)pyrrolidine
CID 130400176
2-(3,3-Difluoropyrrolidin-1-yl)ethyl methanesulfonate
CID 148069970
2-Pyrrolidin-1-ylethyl trifluoromethanesulfonate
CID 14868584
(1-Ethylpyrrolidin-3-yl) methanesulfonate
CID 19971435
Pyrrolidin-1-ylmethyl methanesulfonate
CID 21750707
1-Methylpyrrolidin-3-yl methanesulfonate
CID 21914274
[(3R)-1-methylpyrrolidin-3-yl] methanesulfonate
CID 57937781
Methanesulfonate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
CID 85827485
[(2R)-1-methylpyrrolidin-2-yl] methanesulfonate
CID 88277375
Methanesulfonic acid;2-pyrrolidin-1-ylethanol
CID 88681648
1-Methyl-1-(2-((methylsulfonyl)oxy)ethyl)-pyrrolidinium chloride
CID 89415077

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl methanesulfonate?
The IUPAC name of 2-pyrrolidin-1-ylethyl methanesulfonate (CID 13174334) is 2-pyrrolidin-1-ylethyl methanesulfonate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl methanesulfonate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl methanesulfonate is CS(=O)(=O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl methanesulfonate?
The InChIKey is NAMJHSOLDSDXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-12(9,10)11-7-6-8-4-2-3-5-8/h2-7H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylethyl methanesulfonate?
2-pyrrolidin-1-ylethyl methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl methanesulfonate is sourced from PubChem (CID 13174334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).