tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C16H20F3N3O3 — CID 67774667

IUPACtert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-4-5-11(22)13(23)21-12-7-6-10(9-20-12)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23)
InChIKeyOWYCFYBWJAYCRV-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67774667) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67774667
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nametert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-4-5-11(22)13(23)21-12-7-6-10(9-20-12)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23)
InChIKeyOWYCFYBWJAYCRV-UHFFFAOYSA-N
XLogP3.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 67774667) is tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OWYCFYBWJAYCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-15(2,3)25-14(24)22-8-4-5-11(22)13(23)21-12-7-6-10(9-20-12)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23).
What are the key properties of tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67774667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).