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

C15H24F6N2O6 — CID 87640590

IUPACethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(C)N1C(C)CNCC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O2.2C2HF3O2/c1-5-15-11(14)10(4)13-8(2)6-12-7-9(13)3;2*3-2(4,5)1(6)7/h8-10,12H,5-7H2,1-4H3;2*(H,6,7)
InChIKeyKVKKTTRJUGIQMP-UHFFFAOYSA-N
MW442.35 g/mol
LogP1.89
Rot. Bonds3

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

ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87640590) has the molecular formula C15H24F6N2O6 and a molecular weight of 442.35 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87640590
Molecular FormulaC15H24F6N2O6
Molecular Weight442.35 g/mol
Exact Mass442.15
IUPAC Nameethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC(=O)C(C)N1C(C)CNCC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22N2O2.2C2HF3O2/c1-5-15-11(14)10(4)13-8(2)6-12-7-9(13)3;2*3-2(4,5)1(6)7/h8-10,12H,5-7H2,1-4H3;2*(H,6,7)
InChIKeyKVKKTTRJUGIQMP-UHFFFAOYSA-N
XLogP1.89
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 51.89
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)propanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid) (CID 87640590) is ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)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)propanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVKKTTRJUGIQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.2C2HF3O2/c1-5-15-11(14)10(4)13-8(2)6-12-7-9(13)3;2*3-2(4,5)1(6)7/h8-10,12H,5-7H2,1-4H3;2*(H,6,7).
What are the key properties of ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid)?
ethyl 2-(2,6-dimethylpiperazin-1-yl)propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 442.35 g/mol, XLogP of 1.89, 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)propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87640590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).