tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate

C15H20FNO2S — CID 72660048

IUPACtert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-9-8-13(10-17)20-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeyAUGONQZUUQXPDK-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate (PubChem CID 72660048) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
PubChem CID72660048
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-9-8-13(10-17)20-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3
InChIKeyAUGONQZUUQXPDK-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate (CID 72660048) is tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
The InChIKey is AUGONQZUUQXPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-9-8-13(10-17)20-12-6-4-11(16)5-7-12/h4-7,13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 72660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).