2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate

C8H17NO3S — CID 76680952

IUPAC2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate
SMILESCN1CCC(CCOS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-8(7-9)4-6-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeySDBSIIOEYONGJJ-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.30
Rot. Bonds4

About 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate

2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate (PubChem CID 76680952) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate
PubChem CID76680952
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate
SMILESCN1CCC(CCOS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-8(7-9)4-6-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeySDBSIIOEYONGJJ-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate (CID 76680952) is 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate is CN1CCC(CCOS(C)(=O)=O)C1.
What is the InChIKey of 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate?
The InChIKey is SDBSIIOEYONGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-5-3-8(7-9)4-6-12-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate?
2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 76680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).