tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate

C11H18F3NO2S — CID 75406438

IUPACtert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSC(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-18-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyJBNQLMSUMXCJKW-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 75406438) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID75406438
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSC(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-18-11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyJBNQLMSUMXCJKW-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 75406438) is tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CSC(F)(F)F.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is JBNQLMSUMXCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-6-4-5-8(15)7-18-11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 75406438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).