tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate

C15H26F3NO2S — CID 123436081

IUPACtert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSCCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2S/c1-14(2,3)21-13(20)19-9-4-6-12(19)7-11-22-10-5-8-15(16,17)18/h12H,4-11H2,1-3H3
InChIKeyBSDFQAUAIRVNOX-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 123436081) has the molecular formula C15H26F3NO2S and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID123436081
Molecular FormulaC15H26F3NO2S
Molecular Weight341.44 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSCCCC(F)(F)F
InChIInChI=1S/C15H26F3NO2S/c1-14(2,3)21-13(20)19-9-4-6-12(19)7-11-22-10-5-8-15(16,17)18/h12H,4-11H2,1-3H3
InChIKeyBSDFQAUAIRVNOX-UHFFFAOYSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate (CID 123436081) is tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCSCCCC(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is BSDFQAUAIRVNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2S/c1-14(2,3)21-13(20)19-9-4-6-12(19)7-11-22-10-5-8-15(16,17)18/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123436081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).