3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate

C8H15F2NO3S — CID 88948734

IUPAC3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)(F)C1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-6-2-4-11-5-3-8(9,10)7-11/h2-7H2,1H3
InChIKeyHGPGARPFJDQSAN-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.69
Rot. Bonds5

About 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate

3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate (PubChem CID 88948734) has the molecular formula C8H15F2NO3S and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate
PubChem CID88948734
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)(F)C1
InChIInChI=1S/C8H15F2NO3S/c1-15(12,13)14-6-2-4-11-5-3-8(9,10)7-11/h2-7H2,1H3
InChIKeyHGPGARPFJDQSAN-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl 3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate
CID 89420055
Butyl trifluoromethanesulfonate;1-methylpyrrolidine
CID 89621251
2,2,2-Trifluoroethyl 3-pyrrolidin-1-ylpropane-1-sulfonate
CID 90277679
3-[(3R)-3-fluoropyrrolidin-1-yl]propyl methanesulfonate
CID 90288178
3-(3-Fluoropyrrolidin-1-yl)propyl methanesulfonate
CID 118497524
1-(1-Methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553766
(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
3,3-Difluoro-1-(3-methylsulfanyloxypropyl)pyrrolidine
CID 144363070
2-(3,3-Difluoropyrrolidin-1-yl)ethyl methanesulfonate
CID 148069970
[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl] methanesulfonate
CID 169004912

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate (CID 88948734) is 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCN1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate?
The InChIKey is HGPGARPFJDQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c1-15(12,13)14-6-2-4-11-5-3-8(9,10)7-11/h2-7H2,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate?
3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate has a molecular weight of 243.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)propyl methanesulfonate is sourced from PubChem (CID 88948734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).