[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate

C7H15NO3S — CID 54544023

IUPAC[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@@H]1CC(OS(C)(=O)=O)CN1C
InChIInChI=1S/C7H15NO3S/c1-6-4-7(5-8(6)2)11-12(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyZFHCGHUFOQKPER-ULUSZKPHSA-N
MW193.27 g/mol
LogP0.06
Rot. Bonds2

About [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate

[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate (PubChem CID 54544023) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate
PubChem CID54544023
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate
SMILESC[C@@H]1CC(OS(C)(=O)=O)CN1C
InChIInChI=1S/C7H15NO3S/c1-6-4-7(5-8(6)2)11-12(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyZFHCGHUFOQKPER-ULUSZKPHSA-N
XLogP0.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate (CID 54544023) is [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate is C[C@@H]1CC(OS(C)(=O)=O)CN1C.
What is the InChIKey of [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate?
The InChIKey is ZFHCGHUFOQKPER-ULUSZKPHSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-6-4-7(5-8(6)2)11-12(3,9)10/h6-7H,4-5H2,1-3H3/t6-,7?/m1/s1.
What are the key properties of [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate?
[(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate has a molecular weight of 193.27 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1,5-dimethylpyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 54544023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).