[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate

C13H18FNO3S — CID 126649353

IUPAC[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(Cc2ccc(F)cc2)CN1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-13-7-11(8-15-13)6-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyJHXIIQMANKKPAW-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.32
Rot. Bonds5

About [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate

[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 126649353) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate
PubChem CID126649353
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(Cc2ccc(F)cc2)CN1
InChIInChI=1S/C13H18FNO3S/c1-19(16,17)18-9-13-7-11(8-15-13)6-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3
InChIKeyJHXIIQMANKKPAW-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
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 [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate (CID 126649353) is [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CC(Cc2ccc(F)cc2)CN1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is JHXIIQMANKKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-19(16,17)18-9-13-7-11(8-15-13)6-10-2-4-12(14)5-3-10/h2-5,11,13,15H,6-9H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate?
[4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 287.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 126649353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).