tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate

C15H24F5NO2S — CID 57019942

IUPACtert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F5NO2S/c1-13(2,3)23-12(22)21-8-4-6-11(21)10-24-9-5-7-14(16,17)15(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyFTSJXCASBQUTIV-NSHDSACASA-N
MW377.42 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 57019942) has the molecular formula C15H24F5NO2S and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID57019942
Molecular FormulaC15H24F5NO2S
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Nametert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C15H24F5NO2S/c1-13(2,3)23-12(22)21-8-4-6-11(21)10-24-9-5-7-14(16,17)15(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyFTSJXCASBQUTIV-NSHDSACASA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 57019942) is tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is FTSJXCASBQUTIV-NSHDSACASA-N. The full InChI is InChI=1S/C15H24F5NO2S/c1-13(2,3)23-12(22)21-8-4-6-11(21)10-24-9-5-7-14(16,17)15(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57019942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).