tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate

C15H19F3N2O2 — CID 123421339

IUPACtert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-8-4-5-11(20)10-6-7-12(19-9-10)15(16,17)18/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyWMFBOCLLDDGRND-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.17
Rot. Bonds1

About tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 123421339) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID123421339
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-8-4-5-11(20)10-6-7-12(19-9-10)15(16,17)18/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyWMFBOCLLDDGRND-UHFFFAOYSA-N
XLogP4.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate (CID 123421339) is tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is WMFBOCLLDDGRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-8-4-5-11(20)10-6-7-12(19-9-10)15(16,17)18/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123421339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).