methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C14H18FNO5S — CID 90620376

IUPACmethyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C14H18FNO5S/c1-3-22(18,19)16-9-10(8-12(16)14(17)20-2)21-13-7-5-4-6-11(13)15/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyLQKUEZDOLCDPAZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.17
Rot. Bonds5

About methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620376) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620376
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Namemethyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C14H18FNO5S/c1-3-22(18,19)16-9-10(8-12(16)14(17)20-2)21-13-7-5-4-6-11(13)15/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyLQKUEZDOLCDPAZ-UHFFFAOYSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate 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 methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620376) is methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is CCS(=O)(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC.
What is the InChIKey of methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is LQKUEZDOLCDPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-3-22(18,19)16-9-10(8-12(16)14(17)20-2)21-13-7-5-4-6-11(13)15/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethylsulfonyl-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).