2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate

C12H18F3N3O3 — CID 63000757

IUPAC2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate
SMILESC=CCNC(=O)CN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O3/c1-2-3-16-10(19)8-17-4-6-18(7-5-17)11(20)21-9-12(13,14)15/h2H,1,3-9H2,(H,16,19)
InChIKeyLXVJXJUIUKJJHN-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.61
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate

2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate (PubChem CID 63000757) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate
PubChem CID63000757
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate
SMILESC=CCNC(=O)CN1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O3/c1-2-3-16-10(19)8-17-4-6-18(7-5-17)11(20)21-9-12(13,14)15/h2H,1,3-9H2,(H,16,19)
InChIKeyLXVJXJUIUKJJHN-UHFFFAOYSA-N
XLogP0.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate (CID 63000757) is 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate is C=CCNC(=O)CN1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is LXVJXJUIUKJJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-2-3-16-10(19)8-17-4-6-18(7-5-17)11(20)21-9-12(13,14)15/h2H,1,3-9H2,(H,16,19).
What are the key properties of 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 63000757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).