3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate

C8H16FNO3S — CID 118497524

IUPAC3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)C1
InChIInChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyBSKDIPQBMKKHJM-UHFFFAOYSA-N
MW225.28 g/mol
LogP0.40
Rot. Bonds5

About 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate

3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate (PubChem CID 118497524) has the molecular formula C8H16FNO3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate
PubChem CID118497524
Molecular FormulaC8H16FNO3S
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCN1CCC(F)C1
InChIInChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3
InChIKeyBSKDIPQBMKKHJM-UHFFFAOYSA-N
XLogP0.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 50.40
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate?
The IUPAC name of 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate (CID 118497524) is 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate.
What is the SMILES notation for 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate?
The canonical SMILES for 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate is CS(=O)(=O)OCCCN1CCC(F)C1.
What is the InChIKey of 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate?
The InChIKey is BSKDIPQBMKKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO3S/c1-14(11,12)13-6-2-4-10-5-3-8(9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate?
3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate has a molecular weight of 225.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropyrrolidin-1-yl)propyl methanesulfonate is sourced from PubChem (CID 118497524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).