tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C21H23F2NO4S — CID 139757858

IUPACtert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H23F2NO4S/c1-21(2,3)28-20(25)17-12-18(19(24-17)15-6-4-5-7-16(15)23)29(26,27)14-10-8-13(22)9-11-14/h4-11,17-19,24H,12H2,1-3H3
InChIKeyRTZSIISXKPJMEA-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 139757858) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID139757858
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Nametert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H23F2NO4S/c1-21(2,3)28-20(25)17-12-18(19(24-17)15-6-4-5-7-16(15)23)29(26,27)14-10-8-13(22)9-11-14/h4-11,17-19,24H,12H2,1-3H3
InChIKeyRTZSIISXKPJMEA-UHFFFAOYSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 139757858) is tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc(F)cc2)C(c2ccccc2F)N1.
What is the InChIKey of tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is RTZSIISXKPJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-21(2,3)28-20(25)17-12-18(19(24-17)15-6-4-5-7-16(15)23)29(26,27)14-10-8-13(22)9-11-14/h4-11,17-19,24H,12H2,1-3H3.
What are the key properties of tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139757858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).