tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate

C10H16F3NO5S — CID 56973565

IUPACtert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJVOWNVINJRINTN-ZETCQYMHSA-N
MW319.30 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate (PubChem CID 56973565) has the molecular formula C10H16F3NO5S and a molecular weight of 319.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
PubChem CID56973565
Molecular FormulaC10H16F3NO5S
Molecular Weight319.30 g/mol
Exact Mass319.07
IUPAC Nametert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C10H16F3NO5S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJVOWNVINJRINTN-ZETCQYMHSA-N
XLogP1.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate (CID 56973565) is tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
The InChIKey is JVOWNVINJRINTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F3NO5S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56973565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).