2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C10H13F3N2O3 — CID 82862812

IUPAC2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)6-18-9(17)14-3-4-15-7(5-14)1-2-8(15)16/h7H,1-6H2
InChIKeyWNMYFSVZEJYRRY-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.99
Rot. Bonds1

About 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 82862812) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID82862812
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C10H13F3N2O3/c11-10(12,13)6-18-9(17)14-3-4-15-7(5-14)1-2-8(15)16/h7H,1-6H2
InChIKeyWNMYFSVZEJYRRY-UHFFFAOYSA-N
XLogP0.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 82862812) is 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is O=C(OCC(F)(F)F)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is WNMYFSVZEJYRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c11-10(12,13)6-18-9(17)14-3-4-15-7(5-14)1-2-8(15)16/h7H,1-6H2.
What are the key properties of 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 266.22 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 82862812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).