ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)

C16H26F6N2O6 — CID 87641332

IUPACethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(C)(C)N1C(C)CNCC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.2C2HF3O2/c1-6-16-11(15)12(4,5)14-9(2)7-13-8-10(14)3;2*3-2(4,5)1(6)7/h9-10,13H,6-8H2,1-5H3;2*(H,6,7)
InChIKeyOHWBQFRBNKCNID-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.28
Rot. Bonds3

About ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87641332) has the molecular formula C16H26F6N2O6 and a molecular weight of 456.38 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87641332
Molecular FormulaC16H26F6N2O6
Molecular Weight456.38 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(C)(C)N1C(C)CNCC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.2C2HF3O2/c1-6-16-11(15)12(4,5)14-9(2)7-13-8-10(14)3;2*3-2(4,5)1(6)7/h9-10,13H,6-8H2,1-5H3;2*(H,6,7)
InChIKeyOHWBQFRBNKCNID-UHFFFAOYSA-N
XLogP2.28
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) (CID 87641332) is ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)C(C)(C)N1C(C)CNCC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OHWBQFRBNKCNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.2C2HF3O2/c1-6-16-11(15)12(4,5)14-9(2)7-13-8-10(14)3;2*3-2(4,5)1(6)7/h9-10,13H,6-8H2,1-5H3;2*(H,6,7).
What are the key properties of ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid)?
ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 456.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethylpiperazin-1-yl)-2-methylpropanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87641332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).