(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate

C14H14N2O4 — CID 69474789

IUPAC(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate
SMILESO=C(OC1CC2C(=O)NCC(=O)N2C1)c1ccccc1
InChIInChI=1S/C14H14N2O4/c17-12-7-15-13(18)11-6-10(8-16(11)12)20-14(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18)
InChIKeyIRUKRHIFEBFTQS-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.06
Rot. Bonds2

About (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate

(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate (PubChem CID 69474789) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate.

Molecular Properties

Compound Name(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate
PubChem CID69474789
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate
SMILESO=C(OC1CC2C(=O)NCC(=O)N2C1)c1ccccc1
InChIInChI=1S/C14H14N2O4/c17-12-7-15-13(18)11-6-10(8-16(11)12)20-14(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18)
InChIKeyIRUKRHIFEBFTQS-UHFFFAOYSA-N
XLogP-0.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate?
The IUPAC name of (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate (CID 69474789) is (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate.
What is the SMILES notation for (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate?
The canonical SMILES for (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate is O=C(OC1CC2C(=O)NCC(=O)N2C1)c1ccccc1.
What is the InChIKey of (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate?
The InChIKey is IRUKRHIFEBFTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-7-15-13(18)11-6-10(8-16(11)12)20-14(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18).
What are the key properties of (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate?
(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate has a molecular weight of 274.28 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate is sourced from PubChem (CID 69474789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).