2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C14H21N3O4 — CID 174200449

About 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 174200449) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
• PubChem CID: 174200449
• Molecular Formula: C14H21N3O4
• Molecular Weight: 295.34 g/mol
• Exact Mass: 295.15
• IUPAC Name: 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
• SMILES: COCC12CC(N3CC4CN(C(=O)O)CCN4C3=O)(C1)C2
• InChI: InChI=1S/C14H21N3O4/c1-21-9-13-6-14(7-13,8-13)17-5-10-4-15(12(19)20)2-3-16(10)11(17)18/h10H,2-9H2,1H3,(H,19,20)
• InChIKey: RAFJGXCBLJKBRR-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.34
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The IUPAC name of 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 174200449) is 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

What is the SMILES notation for 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The canonical SMILES for 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is COCC12CC(N3CC4CN(C(=O)O)CCN4C3=O)(C1)C2.

What is the InChIKey of 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

The InChIKey is RAFJGXCBLJKBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-21-9-13-6-14(7-13,8-13)17-5-10-4-15(12(19)20)2-3-16(10)11(17)18/h10H,2-9H2,1H3,(H,19,20).

What are the key properties of 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?

2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 174200449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).