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

C12H18N2O3 — CID 79940696

IUPAC4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
SMILESCC1CN2CCCC2CN1C(=O)C=CC(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyGCAMMHLEFSXCLN-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.32
Rot. Bonds2

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

4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid (PubChem CID 79940696) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(3-methyl-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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
PubChem CID79940696
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid
SMILESCC1CN2CCCC2CN1C(=O)C=CC(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyGCAMMHLEFSXCLN-UHFFFAOYSA-N
XLogP0.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.32
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-methyl-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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid (CID 79940696) is 4-(3-methyl-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-methyl-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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid is CC1CN2CCCC2CN1C(=O)C=CC(=O)O.
What is the InChIKey of 4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is GCAMMHLEFSXCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-7-13-6-2-3-10(13)8-14(9)11(15)4-5-12(16)17/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobut-2-enoic acid?
4-(3-methyl-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 238.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-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 79940696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).