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

C13H20N2O3 — CID 82863055

IUPACethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H20N2O3/c1-2-18-13(17)4-3-7-14-8-9-15-11(10-14)5-6-12(15)16/h3-4,11H,2,5-10H2,1H3/b4-3+
InChIKeyWGFWZXPWXXUMPW-ONEGZZNKSA-N
MW252.31 g/mol
LogP0.41
Rot. Bonds4

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

ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate (PubChem CID 82863055) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
PubChem CID82863055
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H20N2O3/c1-2-18-13(17)4-3-7-14-8-9-15-11(10-14)5-6-12(15)16/h3-4,11H,2,5-10H2,1H3/b4-3+
InChIKeyWGFWZXPWXXUMPW-ONEGZZNKSA-N
XLogP0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate (CID 82863055) is ethyl (E)-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 ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCN2C(=O)CCC2C1.
What is the InChIKey of ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
The InChIKey is WGFWZXPWXXUMPW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-18-13(17)4-3-7-14-8-9-15-11(10-14)5-6-12(15)16/h3-4,11H,2,5-10H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate?
ethyl (E)-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, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)but-2-enoate is sourced from PubChem (CID 82863055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).