tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate

C14H24F3NO2S — CID 123417620

IUPACtert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F
InChIInChI=1S/C14H24F3NO2S/c1-13(2,3)20-12(19)18-8-4-5-11(18)6-9-21-10-7-14(15,16)17/h11H,4-10H2,1-3H3
InChIKeyXZDFSIMDZJGYQE-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 123417620) has the molecular formula C14H24F3NO2S and a molecular weight of 327.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID123417620
Molecular FormulaC14H24F3NO2S
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Nametert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F
InChIInChI=1S/C14H24F3NO2S/c1-13(2,3)20-12(19)18-8-4-5-11(18)6-9-21-10-7-14(15,16)17/h11H,4-10H2,1-3H3
InChIKeyXZDFSIMDZJGYQE-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.46
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-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate (CID 123417620) is tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCSCCC(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is XZDFSIMDZJGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO2S/c1-13(2,3)20-12(19)18-8-4-5-11(18)6-9-21-10-7-14(15,16)17/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123417620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).