3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C13H19F3N2O3 — CID 79924941

IUPAC3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-2-9-11(19)17-5-3-4-10(17)12(20)18(9)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3
InChIKeyJVBWVVALRVFFRR-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.18
Rot. Bonds5

About 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79924941) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79924941
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC1C(=O)N2CCCC2C(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-2-9-11(19)17-5-3-4-10(17)12(20)18(9)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3
InChIKeyJVBWVVALRVFFRR-UHFFFAOYSA-N
XLogP1.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79924941) is 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CCC1C(=O)N2CCCC2C(=O)N1CCOCC(F)(F)F.
What is the InChIKey of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is JVBWVVALRVFFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-2-9-11(19)17-5-3-4-10(17)12(20)18(9)6-7-21-8-13(14,15)16/h9-10H,2-8H2,1H3.
What are the key properties of 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 308.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79924941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).