butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate

C11H19N3O3 — CID 154953730

IUPACbutyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C11H19N3O3/c1-2-3-6-17-11(16)13-4-5-14-9(8-13)7-12-10(14)15/h9H,2-8H2,1H3,(H,12,15)
InChIKeyCSSIGSGUVPURMC-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.63
Rot. Bonds3

About butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate

butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 154953730) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebutyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID154953730
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Namebutyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C11H19N3O3/c1-2-3-6-17-11(16)13-4-5-14-9(8-13)7-12-10(14)15/h9H,2-8H2,1H3,(H,12,15)
InChIKeyCSSIGSGUVPURMC-UHFFFAOYSA-N
XLogP0.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 154953730) is butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate is CCCCOC(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is CSSIGSGUVPURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-3-6-17-11(16)13-4-5-14-9(8-13)7-12-10(14)15/h9H,2-8H2,1H3,(H,12,15).
What are the key properties of butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate?
butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154953730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).