[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate

C7H13F2NO3S — CID 169004912

IUPAC[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C7H13F2NO3S/c1-14(11,12)13-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyZEKMLFXAUJZZGX-LURJTMIESA-N
MW229.25 g/mol
LogP0.30
Rot. Bonds4

About [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate

[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 169004912) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID169004912
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCN(CC(F)F)C1
InChIInChI=1S/C7H13F2NO3S/c1-14(11,12)13-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyZEKMLFXAUJZZGX-LURJTMIESA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate (CID 169004912) is [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1CCN(CC(F)F)C1.
What is the InChIKey of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is ZEKMLFXAUJZZGX-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F2NO3S/c1-14(11,12)13-6-2-3-10(4-6)5-7(8)9/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate?
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 229.25 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 [(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 169004912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).