1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate

C15H25F3N2O4 — CID 11717340

IUPAC1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O4/c1-13(2,3)10-23-11(21)19-6-8-20(9-7-19)12(22)24-14(4,5)15(16,17)18/h6-10H2,1-5H3
InChIKeyBIARJRTZGSPRQX-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.26
Rot. Bonds2

About 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate

1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate (PubChem CID 11717340) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate
PubChem CID11717340
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Name1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate
SMILESCC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O4/c1-13(2,3)10-23-11(21)19-6-8-20(9-7-19)12(22)24-14(4,5)15(16,17)18/h6-10H2,1-5H3
InChIKeyBIARJRTZGSPRQX-UHFFFAOYSA-N
XLogP3.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

1,4-Bis(1,1-dimethylethyl) 1,4-piperazinedicarboxylate
CID 545824
Tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
CID 78357991
2,2,2-Trifluoroethyl 4-methylpiperazine-1-carboxylate
CID 9207799
1-Tert-butyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
CID 71656523
Tert-butyl 4-(trifluoromethylsulfanyl)piperazine-1-carboxylate
CID 101895378
Tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 16748694
Tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 20294522
tert-Butyl 4-(2-fluoroethyl)piperazine-1-carboxylate
CID 21082715
tert-Butyl 4-(3,3,3-trifluoropropyl)-1-piperazine-carboxylate
CID 22633053
tert-Butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 56604778
Ethyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 60705337
1-O-methyl 4-O-(2,2,2-trifluoroethyl) piperazine-1,4-dicarboxylate
CID 61066997

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate (CID 11717340) is 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate is CC(C)(C)COC(=O)N1CCN(C(=O)OC(C)(C)C(F)(F)F)CC1.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate?
The InChIKey is BIARJRTZGSPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O4/c1-13(2,3)10-23-11(21)19-6-8-20(9-7-19)12(22)24-14(4,5)15(16,17)18/h6-10H2,1-5H3.
What are the key properties of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate?
1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate has a molecular weight of 354.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 11717340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).