3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid

C13H16N2O4 — CID 10659247

IUPAC3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid
SMILESCC(C)N1C(=O)c2cccn2C(CCC(=O)O)C1=O
InChIInChI=1S/C13H16N2O4/c1-8(2)15-12(18)9-4-3-7-14(9)10(13(15)19)5-6-11(16)17/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyCODCLXJAWZHYFX-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.28
Rot. Bonds4

About 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid

3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid (PubChem CID 10659247) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid
PubChem CID10659247
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid
SMILESCC(C)N1C(=O)c2cccn2C(CCC(=O)O)C1=O
InChIInChI=1S/C13H16N2O4/c1-8(2)15-12(18)9-4-3-7-14(9)10(13(15)19)5-6-11(16)17/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyCODCLXJAWZHYFX-UHFFFAOYSA-N
XLogP1.28
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid?
The IUPAC name of 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid (CID 10659247) is 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid is CC(C)N1C(=O)c2cccn2C(CCC(=O)O)C1=O.
What is the InChIKey of 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid?
The InChIKey is CODCLXJAWZHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(2)15-12(18)9-4-3-7-14(9)10(13(15)19)5-6-11(16)17/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid?
3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-2-propan-2-yl-4H-pyrrolo[1,2-a]pyrazin-4-yl)propanoic acid is sourced from PubChem (CID 10659247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).