methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H24FNO6S — CID 90620433

IUPACmethyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C21H24FNO6S/c1-13-9-16(10-14(2)20(13)27-3)30(25,26)23-12-15(11-18(23)21(24)28-4)29-19-8-6-5-7-17(19)22/h5-10,15,18H,11-12H2,1-4H3
InChIKeyIRTBOEBVLSYRKK-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 90620433) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID90620433
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C21H24FNO6S/c1-13-9-16(10-14(2)20(13)27-3)30(25,26)23-12-15(11-18(23)21(24)28-4)29-19-8-6-5-7-17(19)22/h5-10,15,18H,11-12H2,1-4H3
InChIKeyIRTBOEBVLSYRKK-UHFFFAOYSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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CID 18333713
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 90620433) is methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is IRTBOEBVLSYRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-13-9-16(10-14(2)20(13)27-3)30(25,26)23-12-15(11-18(23)21(24)28-4)29-19-8-6-5-7-17(19)22/h5-10,15,18H,11-12H2,1-4H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.83, 6 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-(4-methoxy-3,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90620433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).