ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate

C11H15FN2O4 — CID 81298306

IUPACethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H15FN2O4/c1-2-18-11(17)9(12)14-6-8(15)13-5-3-4-7(13)10(14)16/h7,9H,2-6H2,1H3
InChIKeyFOQZGOXNJDUPJQ-UHFFFAOYSA-N
MW258.25 g/mol
LogP-0.32
Rot. Bonds3

About ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate

ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate (PubChem CID 81298306) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate
PubChem CID81298306
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Nameethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1CC(=O)N2CCCC2C1=O
InChIInChI=1S/C11H15FN2O4/c1-2-18-11(17)9(12)14-6-8(15)13-5-3-4-7(13)10(14)16/h7,9H,2-6H2,1H3
InChIKeyFOQZGOXNJDUPJQ-UHFFFAOYSA-N
XLogP-0.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate (CID 81298306) is ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate is CCOC(=O)C(F)N1CC(=O)N2CCCC2C1=O.
What is the InChIKey of ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate?
The InChIKey is FOQZGOXNJDUPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-2-18-11(17)9(12)14-6-8(15)13-5-3-4-7(13)10(14)16/h7,9H,2-6H2,1H3.
What are the key properties of ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate?
ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate has a molecular weight of 258.25 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-2-fluoroacetate is sourced from PubChem (CID 81298306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).