methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate

C13H20N2O3 — CID 82863873

IUPACmethyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H20N2O3/c1-10(13(17)18-2)5-6-14-7-8-15-11(9-14)3-4-12(15)16/h5,11H,3-4,6-9H2,1-2H3
InChIKeyZUCLTCHFWOBHCN-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate

methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate (PubChem CID 82863873) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
PubChem CID82863873
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H20N2O3/c1-10(13(17)18-2)5-6-14-7-8-15-11(9-14)3-4-12(15)16/h5,11H,3-4,6-9H2,1-2H3
InChIKeyZUCLTCHFWOBHCN-UHFFFAOYSA-N
XLogP0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate (CID 82863873) is methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate is COC(=O)C(C)=CCN1CCN2C(=O)CCC2C1.
What is the InChIKey of methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The InChIKey is ZUCLTCHFWOBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(13(17)18-2)5-6-14-7-8-15-11(9-14)3-4-12(15)16/h5,11H,3-4,6-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate is sourced from PubChem (CID 82863873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).