tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C13H23F3N4O3 — CID 104858912

IUPACtert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)C(CN)C1
InChIInChI=1S/C13H23F3N4O3/c1-12(2,3)23-11(22)19-4-5-20(9(6-17)7-19)10(21)18-8-13(14,15)16/h9H,4-8,17H2,1-3H3,(H,18,21)
InChIKeyKMNBHHLNGPRMAO-UHFFFAOYSA-N
MW340.35 g/mol
LogP1.14
Rot. Bonds2

About tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 104858912) has the molecular formula C13H23F3N4O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID104858912
Molecular FormulaC13H23F3N4O3
Molecular Weight340.35 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)C(CN)C1
InChIInChI=1S/C13H23F3N4O3/c1-12(2,3)23-11(22)19-4-5-20(9(6-17)7-19)10(21)18-8-13(14,15)16/h9H,4-8,17H2,1-3H3,(H,18,21)
InChIKeyKMNBHHLNGPRMAO-UHFFFAOYSA-N
XLogP1.14
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
CID 66599850
tert-Butyl 2-(fluoromethyl)piperazine-1-carboxylate
CID 46738183
Tert-butyl 3-((2,2,2-trifluoroethyl)amino)piperidine-1-carboxylate
CID 61640579
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
Tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
CID 112756269
Tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate
CID 83853729
Tert-butyl 2-(2,2,2-trifluoroethyl)piperazine-1-carboxylate hydrochloride
CID 145874253
tert-butyl (3R)-3-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 104858912) is tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCC(F)(F)F)C(CN)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is KMNBHHLNGPRMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O3/c1-12(2,3)23-11(22)19-4-5-20(9(6-17)7-19)10(21)18-8-13(14,15)16/h9H,4-8,17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 340.35 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 104858912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).