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

C20H22FNO6S — CID 90620467

IUPACmethyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C20H22FNO6S/c1-26-20(23)18-13-16(28-19-10-6-5-9-17(19)21)14-22(18)29(24,25)12-11-27-15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3
InChIKeyDGRMXQMOHFGOAH-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.23
Rot. Bonds8

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

methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 90620467) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID90620467
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CCOc1ccccc1
InChIInChI=1S/C20H22FNO6S/c1-26-20(23)18-13-16(28-19-10-6-5-9-17(19)21)14-22(18)29(24,25)12-11-27-15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3
InChIKeyDGRMXQMOHFGOAH-UHFFFAOYSA-N
XLogP2.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate (CID 90620467) is methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)CCOc1ccccc1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is DGRMXQMOHFGOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-26-20(23)18-13-16(28-19-10-6-5-9-17(19)21)14-22(18)29(24,25)12-11-27-15-7-3-2-4-8-15/h2-10,16,18H,11-14H2,1H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(2-phenoxyethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).