(1-ethylpyrrolidin-3-yl)methyl methanesulfonate

C8H17NO3S — CID 45156963

IUPAC(1-ethylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCCN1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO3S/c1-3-9-5-4-8(6-9)7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyWMYXUONJISVSQZ-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.30
Rot. Bonds4

About (1-ethylpyrrolidin-3-yl)methyl methanesulfonate

(1-ethylpyrrolidin-3-yl)methyl methanesulfonate (PubChem CID 45156963) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl)methyl methanesulfonate
PubChem CID45156963
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(1-ethylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCCN1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C8H17NO3S/c1-3-9-5-4-8(6-9)7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeyWMYXUONJISVSQZ-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 (1-ethylpyrrolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-ethylpyrrolidin-3-yl)methyl methanesulfonate (CID 45156963) is (1-ethylpyrrolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-ethylpyrrolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-ethylpyrrolidin-3-yl)methyl methanesulfonate is CCN1CCC(COS(C)(=O)=O)C1.
What is the InChIKey of (1-ethylpyrrolidin-3-yl)methyl methanesulfonate?
The InChIKey is WMYXUONJISVSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-3-9-5-4-8(6-9)7-12-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of (1-ethylpyrrolidin-3-yl)methyl methanesulfonate?
(1-ethylpyrrolidin-3-yl)methyl 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 (1-ethylpyrrolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 45156963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).