[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

C9H12F3N3O4 — CID 155797914

IUPAC[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESNC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)7(17)19-6(16)5-14-1-3-15(4-2-14)8(13)18/h1-5H2,(H2,13,18)
InChIKeyOJSSFHUGWPFUJG-UHFFFAOYSA-N
MW283.21 g/mol
LogP-0.69
Rot. Bonds2

About [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate

[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 155797914) has the molecular formula C9H12F3N3O4 and a molecular weight of 283.21 g/mol. Its IUPAC name is [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID155797914
Molecular FormulaC9H12F3N3O4
Molecular Weight283.21 g/mol
Exact Mass283.08
IUPAC Name[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate
SMILESNC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H12F3N3O4/c10-9(11,12)7(17)19-6(16)5-14-1-3-15(4-2-14)8(13)18/h1-5H2,(H2,13,18)
InChIKeyOJSSFHUGWPFUJG-UHFFFAOYSA-N
XLogP-0.69
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate (CID 155797914) is [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is NC(=O)N1CCN(CC(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is OJSSFHUGWPFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4/c10-9(11,12)7(17)19-6(16)5-14-1-3-15(4-2-14)8(13)18/h1-5H2,(H2,13,18).
What are the key properties of [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 283.21 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperazin-1-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155797914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).