tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate

C14H25F3N4O3 — CID 47847905

IUPACtert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O3/c1-13(2,3)24-12(23)21-8-6-20(7-9-21)5-4-18-11(22)19-10-14(15,16)17/h4-10H2,1-3H3,(H2,18,19,22)
InChIKeyKCPMZPSRBYSTOZ-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate (PubChem CID 47847905) has the molecular formula C14H25F3N4O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate
PubChem CID47847905
Molecular FormulaC14H25F3N4O3
Molecular Weight354.37 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4O3/c1-13(2,3)24-12(23)21-8-6-20(7-9-21)5-4-18-11(22)19-10-14(15,16)17/h4-10H2,1-3H3,(H2,18,19,22)
InChIKeyKCPMZPSRBYSTOZ-UHFFFAOYSA-N
XLogP1.40
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.40
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 4-(piperazine-1-carbonyl)piperazine-1-carboxylate
CID 18432746
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 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
CID 112756269
tert-butyl (3R)-3-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249133
Tert-butyl 3-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131227561
Tert-butyl 4-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 18002339
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]carbamate
CID 69961807
tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate
CID 70980621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate (CID 47847905) is tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is KCPMZPSRBYSTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O3/c1-13(2,3)24-12(23)21-8-6-20(7-9-21)5-4-18-11(22)19-10-14(15,16)17/h4-10H2,1-3H3,(H2,18,19,22).
What are the key properties of tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 47847905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).