methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate

C15H20FNO5S — CID 90620453

IUPACmethyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C15H20FNO5S/c1-3-8-23(19,20)17-10-11(9-13(17)15(18)21-2)22-14-7-5-4-6-12(14)16/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyCZTHXMKZAVFULB-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.56
Rot. Bonds6

About methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 90620453) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID90620453
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C15H20FNO5S/c1-3-8-23(19,20)17-10-11(9-13(17)15(18)21-2)22-14-7-5-4-6-12(14)16/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyCZTHXMKZAVFULB-UHFFFAOYSA-N
XLogP1.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate (CID 90620453) is methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is CZTHXMKZAVFULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-8-23(19,20)17-10-11(9-13(17)15(18)21-2)22-14-7-5-4-6-12(14)16/h4-7,11,13H,3,8-10H2,1-2H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90620453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).