(1-ethylpyrrolidin-3-yl) methanesulfonate

C7H15NO3S — CID 19971435

IUPAC(1-ethylpyrrolidin-3-yl) methanesulfonate
SMILESCCN1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO3S/c1-3-8-5-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyYNUDCARSBISFEZ-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds3

About (1-ethylpyrrolidin-3-yl) methanesulfonate

(1-ethylpyrrolidin-3-yl) methanesulfonate (PubChem CID 19971435) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl) methanesulfonate
PubChem CID19971435
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-ethylpyrrolidin-3-yl) methanesulfonate
SMILESCCN1CCC(OS(C)(=O)=O)C1
InChIInChI=1S/C7H15NO3S/c1-3-8-5-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyYNUDCARSBISFEZ-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

1-Methanesulfonylpyrrolidin-3-ol
CID 20745843
3-Methanesulfonyloxypyrrolidine
CID 17890411
(4,4-Difluoro-1-methylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 129247842
(1-Ethyl-4,4-difluoropyrrolidin-3-yl) trifluoromethanesulfonate
CID 129248147
(1-Propylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 142633435
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
CID 169004912
[1-(2,2-Difluoroethyl)pyrrolidin-3-yl] methanesulfonate
CID 169766220
(1-Methylpyrrolidin-3-yl) trifluoromethanesulfonate
CID 130526804
2-Pyrrolidin-1-ylethyl methanesulfonate
CID 13174334
[(3R)-1-methylsulfonylpyrrolidin-3-yl] methanesulfonate
CID 18661068
1-(Methylsulfonyl)pyrrolidin-3-yl methanesulfonate
CID 19077563
Pyrrolidin-3-YL methanesulfonate hydrochloride
CID 19596760

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-3-yl) methanesulfonate?
The IUPAC name of (1-ethylpyrrolidin-3-yl) methanesulfonate (CID 19971435) is (1-ethylpyrrolidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-ethylpyrrolidin-3-yl) methanesulfonate?
The canonical SMILES for (1-ethylpyrrolidin-3-yl) methanesulfonate is CCN1CCC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-ethylpyrrolidin-3-yl) methanesulfonate?
The InChIKey is YNUDCARSBISFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-3-8-5-4-7(6-8)11-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of (1-ethylpyrrolidin-3-yl) methanesulfonate?
(1-ethylpyrrolidin-3-yl) 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-ethylpyrrolidin-3-yl) methanesulfonate is sourced from PubChem (CID 19971435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).