[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate

C11H12F6N2O5 — CID 140804554

IUPAC[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(OC(=O)C(F)(F)F)CNCCN1C1COC1)C(F)(F)F
InChIInChI=1S/C11H12F6N2O5/c12-10(13,14)7(20)23-9(24-8(21)11(15,16)17)5-18-1-2-19(9)6-3-22-4-6/h6,18H,1-5H2
InChIKeySJQDLZLYOLSDMU-UHFFFAOYSA-N
MW366.21 g/mol
LogP0.16
Rot. Bonds3

About [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate

[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140804554) has the molecular formula C11H12F6N2O5 and a molecular weight of 366.21 g/mol. Its IUPAC name is [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140804554
Molecular FormulaC11H12F6N2O5
Molecular Weight366.21 g/mol
Exact Mass366.07
IUPAC Name[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1(OC(=O)C(F)(F)F)CNCCN1C1COC1)C(F)(F)F
InChIInChI=1S/C11H12F6N2O5/c12-10(13,14)7(20)23-9(24-8(21)11(15,16)17)5-18-1-2-19(9)6-3-22-4-6/h6,18H,1-5H2
InChIKeySJQDLZLYOLSDMU-UHFFFAOYSA-N
XLogP0.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate (CID 140804554) is [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1(OC(=O)C(F)(F)F)CNCCN1C1COC1)C(F)(F)F.
What is the InChIKey of [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SJQDLZLYOLSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O5/c12-10(13,14)7(20)23-9(24-8(21)11(15,16)17)5-18-1-2-19(9)6-3-22-4-6/h6,18H,1-5H2.
What are the key properties of [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate?
[1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 366.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxetan-3-yl)-2-(2,2,2-trifluoroacetyl)oxypiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140804554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).