tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

C15H22F3NO4S — CID 54253056

IUPACtert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3NO4S/c1-9(20)24-8-10(15(16,17)18)12(21)19-7-5-6-11(19)13(22)23-14(2,3)4/h10-11H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyQYCOIVZZRBHZDP-DTIOYNMSSA-N
MW369.41 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (PubChem CID 54253056) has the molecular formula C15H22F3NO4S and a molecular weight of 369.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
PubChem CID54253056
Molecular FormulaC15H22F3NO4S
Molecular Weight369.41 g/mol
Exact Mass369.12
IUPAC Nametert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC(=O)SCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3NO4S/c1-9(20)24-8-10(15(16,17)18)12(21)19-7-5-6-11(19)13(22)23-14(2,3)4/h10-11H,5-8H2,1-4H3/t10?,11-/m0/s1
InChIKeyQYCOIVZZRBHZDP-DTIOYNMSSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (CID 54253056) is tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is CC(=O)SCC(C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QYCOIVZZRBHZDP-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H22F3NO4S/c1-9(20)24-8-10(15(16,17)18)12(21)19-7-5-6-11(19)13(22)23-14(2,3)4/h10-11H,5-8H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 369.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54253056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).