4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid

C11H16N2O3 — CID 76864366

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H16N2O3/c14-10(3-4-11(15)16)13-7-6-12-5-1-2-9(12)8-13/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKeyCOMIJHXRAQVOQG-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.07
Rot. Bonds2

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid (PubChem CID 76864366) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
PubChem CID76864366
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCN2CCCC2C1
InChIInChI=1S/C11H16N2O3/c14-10(3-4-11(15)16)13-7-6-12-5-1-2-9(12)8-13/h3-4,9H,1-2,5-8H2,(H,15,16)
InChIKeyCOMIJHXRAQVOQG-UHFFFAOYSA-N
XLogP-0.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid (CID 76864366) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N1CCN2CCCC2C1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is COMIJHXRAQVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-10(3-4-11(15)16)13-7-6-12-5-1-2-9(12)8-13/h3-4,9H,1-2,5-8H2,(H,15,16).
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76864366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).