3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H23FN2O — CID 79939059

About 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 79939059) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• PubChem CID: 79939059
• Molecular Formula: C16H23FN2O
• Molecular Weight: 278.37 g/mol
• Exact Mass: 278.18
• IUPAC Name: 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
• SMILES: CCC1CN2CCCC2CN1c1ccc(OC)c(F)c1
• InChI: InChI=1S/C16H23FN2O/c1-3-12-10-18-8-4-5-14(18)11-19(12)13-6-7-16(20-2)15(17)9-13/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3
• InChIKey: BOAZMTMYBHMZFK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.37
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The IUPAC name of 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 79939059) is 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

What is the SMILES notation for 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The canonical SMILES for 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCC1CN2CCCC2CN1c1ccc(OC)c(F)c1.

What is the InChIKey of 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

The InChIKey is BOAZMTMYBHMZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-3-12-10-18-8-4-5-14(18)11-19(12)13-6-7-16(20-2)15(17)9-13/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3.

What are the key properties of 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?

3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 278.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(3-fluoro-4-methoxyphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 79939059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).