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

C12H20F3N3O3 — CID 175594671

IUPACtert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC(F)C(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)16-9(15)8(13)14/h8-9H,4-7H2,1-3H3,(H,16,19)
InChIKeyKBHQCDWGYBAEJH-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.81
Rot. Bonds2

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

tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 175594671) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID175594671
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Nametert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC(F)C(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)16-9(15)8(13)14/h8-9H,4-7H2,1-3H3,(H,16,19)
InChIKeyKBHQCDWGYBAEJH-UHFFFAOYSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl piperazine-1-carboxylate
CID 143452
tert-Butyl 4-carbamoylpiperazine-1-carboxylate
CID 17750351
tert-Butyl 4-(2-(methylamino)ethyl)piperazine-1-carboxylate
CID 23081391
Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
CID 66599850
Tert-butyl 4-(piperazine-1-carbonyl)piperazine-1-carboxylate
CID 18432746
Tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 45038414
Tert-butyl 4-(ethylcarbamoyl)piperazine-1-carboxylate
CID 47252237
Tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate
CID 67054906
Tert-butyl 2-(difluoromethyl)piperazine-1-carboxylate
CID 68402707
Tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate
CID 72206995
Tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
Tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate hydrochloride
CID 165999852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 175594671) is tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NC(F)C(F)F)CC1.
What is the InChIKey of tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is KBHQCDWGYBAEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-12(2,3)21-11(20)18-6-4-17(5-7-18)10(19)16-9(15)8(13)14/h8-9H,4-7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 175594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).