tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C18H25N3O3 — CID 68708820

About tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 68708820) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• PubChem CID: 68708820
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
• SMILES: Cc1cccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)c1
• InChI: InChI=1S/C18H25N3O3/c1-13-6-5-7-14(10-13)21-12-15-11-19(8-9-20(15)16(21)22)17(23)24-18(2,3)4/h5-7,10,15H,8-9,11-12H2,1-4H3
• InChIKey: GNUGVNBHRHNLFJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The IUPAC name of tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 68708820) is tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The canonical SMILES for tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is Cc1cccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)c1.

What is the InChIKey of tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

The InChIKey is GNUGVNBHRHNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-6-5-7-14(10-13)21-12-15-11-19(8-9-20(15)16(21)22)17(23)24-18(2,3)4/h5-7,10,15H,8-9,11-12H2,1-4H3.

What are the key properties of tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?

tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 68708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).