tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

C12H19F3N2O3 — CID 22507591

IUPACtert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-7-16(10(19)20-11(2,3)4)5-6-17(8)9(18)12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyUCEMFMOLZQGBFG-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.02
Rot. Bonds

About tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate

tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (PubChem CID 22507591) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
PubChem CID22507591
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-7-16(10(19)20-11(2,3)4)5-6-17(8)9(18)12(13,14)15/h8H,5-7H2,1-4H3
InChIKeyUCEMFMOLZQGBFG-UHFFFAOYSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
CID 66599850
1,4-Di-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
CID 23078619
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-(trifluoromethyl)piperazine-1-carboxylate
CID 78357991
tert-butyl (2S)-2-methyl-4-propanoylpiperazine-1-carboxylate
CID 95777634
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 (S)-2,4-dimethylpiperazine-1-carboxylate
CID 59418271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate (CID 22507591) is tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
The InChIKey is UCEMFMOLZQGBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-7-16(10(19)20-11(2,3)4)5-6-17(8)9(18)12(13,14)15/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 22507591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).