methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate

C10H15F3N2O3 — CID 78917053

IUPACmethyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-18-8(16)2-3-14-4-6-15(7-5-14)9(17)10(11,12)13/h2-7H2,1H3
InChIKeyUKYGBHKOEGNQDF-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.26
Rot. Bonds3

About methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate

methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate (PubChem CID 78917053) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate
PubChem CID78917053
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-18-8(16)2-3-14-4-6-15(7-5-14)9(17)10(11,12)13/h2-7H2,1H3
InChIKeyUKYGBHKOEGNQDF-UHFFFAOYSA-N
XLogP0.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate (CID 78917053) is methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate?
The InChIKey is UKYGBHKOEGNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-18-8(16)2-3-14-4-6-15(7-5-14)9(17)10(11,12)13/h2-7H2,1H3.
What are the key properties of methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate?
methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate has a molecular weight of 268.23 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 78917053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).