tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine

C32H63F3N6O6 — CID 158571516

IUPACtert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1.CC1CN(C(=O)OC(C)(C)C)CC(C)N1C.CC1CNCC(C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;(H,6,7)
InChIKeyCNRHZQZIOZLUCT-UHFFFAOYSA-N
MW684.89 g/mol
LogP4.48
Rot. Bonds

About tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine

tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine (PubChem CID 158571516) has the molecular formula C32H63F3N6O6 and a molecular weight of 684.89 g/mol. Its IUPAC name is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine.

Molecular Properties

Compound Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
PubChem CID158571516
Molecular FormulaC32H63F3N6O6
Molecular Weight684.89 g/mol
Exact Mass684.48
IUPAC Nametert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1.CC1CN(C(=O)OC(C)(C)C)CC(C)N1C.CC1CNCC(C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;(H,6,7)
InChIKeyCNRHZQZIOZLUCT-UHFFFAOYSA-N
XLogP4.48
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.89
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

Tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
CID 118256147
tert-butyl (3S)-4-ethyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-ethyl-2-methylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 157240515
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 157340315
tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 157877109
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 158545492
tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160266225
Tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 160266226
tert-butyl (3S)-3,4-dimethylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1,2-dimethylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 160321751
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 160533765
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160606435
Tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 161197198
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 162310841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine?
The IUPAC name of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine (CID 158571516) is tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine.
What is the SMILES notation for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine?
The canonical SMILES for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine is CC1CN(C(=O)OC(C)(C)C)CC(C)N1.CC1CN(C(=O)OC(C)(C)C)CC(C)N1C.CC1CNCC(C)N1C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine?
The InChIKey is CNRHZQZIOZLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine?
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine has a molecular weight of 684.89 g/mol, XLogP of 4.48, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine is sourced from PubChem (CID 158571516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).