ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate

C18H22N2O4 — CID 102170560

IUPACethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCN2C(=O)C(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C18H22N2O4/c1-2-24-15(21)8-9-19-10-11-20-14(12-19)17(22)16(18(20)23)13-6-4-3-5-7-13/h3-7,14,16H,2,8-12H2,1H3
InChIKeyGPFMCWDPZFKBRZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.82
Rot. Bonds5

About ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate

ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate (PubChem CID 102170560) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
PubChem CID102170560
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCN2C(=O)C(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C18H22N2O4/c1-2-24-15(21)8-9-19-10-11-20-14(12-19)17(22)16(18(20)23)13-6-4-3-5-7-13/h3-7,14,16H,2,8-12H2,1H3
InChIKeyGPFMCWDPZFKBRZ-UHFFFAOYSA-N
XLogP0.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The IUPAC name of ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate (CID 102170560) is ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate is CCOC(=O)CCN1CCN2C(=O)C(c3ccccc3)C(=O)C2C1.
What is the InChIKey of ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
The InChIKey is GPFMCWDPZFKBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-24-15(21)8-9-19-10-11-20-14(12-19)17(22)16(18(20)23)13-6-4-3-5-7-13/h3-7,14,16H,2,8-12H2,1H3.
What are the key properties of ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate?
ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate has a molecular weight of 330.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate is sourced from PubChem (CID 102170560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).