tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C12H20F3N3O3 — CID 18002339

IUPACtert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-6-4-17(5-7-18)9(19)16-8-12(13,14)15/h4-8H2,1-3H3,(H,16,19)
InChIKeyTYJYZNGAMOBASD-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 18002339) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID18002339
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Nametert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-6-4-17(5-7-18)9(19)16-8-12(13,14)15/h4-8H2,1-3H3,(H,16,19)
InChIKeyTYJYZNGAMOBASD-UHFFFAOYSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 18002339) is tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is TYJYZNGAMOBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-6-4-17(5-7-18)9(19)16-8-12(13,14)15/h4-8H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 18002339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).