tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate

C16H21F3N2O5S — CID 121271041

IUPACtert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H21F3N2O5S/c1-10-7-12(26-27(23,24)16(17,18)19)8-13(20-10)11-5-6-21(9-11)14(22)25-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3
InChIKeyVRZZTEQQYSZMLI-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 121271041) has the molecular formula C16H21F3N2O5S and a molecular weight of 410.41 g/mol. Its IUPAC name is tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID121271041
Molecular FormulaC16H21F3N2O5S
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Nametert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C16H21F3N2O5S/c1-10-7-12(26-27(23,24)16(17,18)19)8-13(20-10)11-5-6-21(9-11)14(22)25-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3
InChIKeyVRZZTEQQYSZMLI-UHFFFAOYSA-N
XLogP3.34
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate (CID 121271041) is tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is VRZZTEQQYSZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O5S/c1-10-7-12(26-27(23,24)16(17,18)19)8-13(20-10)11-5-6-21(9-11)14(22)25-15(2,3)4/h7-8,11H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121271041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).