tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate

C10H16F3NO2S — CID 75406453

IUPACtert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-9(2,3)16-8(15)14-5-4-7(6-14)17-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyAKWVMFWEMXOIKQ-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate

tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate (PubChem CID 75406453) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate
PubChem CID75406453
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Nametert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-9(2,3)16-8(15)14-5-4-7(6-14)17-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyAKWVMFWEMXOIKQ-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate (CID 75406453) is tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate?
The InChIKey is AKWVMFWEMXOIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-9(2,3)16-8(15)14-5-4-7(6-14)17-10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate has a molecular weight of 271.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 75406453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).