tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate

C21H23F3IN3O4 — CID 86732561

About tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate

tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate (PubChem CID 86732561) has the molecular formula C21H23F3IN3O4 and a molecular weight of 565.33 g/mol. Its IUPAC name is tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate
• PubChem CID: 86732561
• Molecular Formula: C21H23F3IN3O4
• Molecular Weight: 565.33 g/mol
• Exact Mass: 565.07
• IUPAC Name: tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(I)n21
• InChI: InChI=1S/C21H23F3IN3O4/c1-20(2,3)32-19(30)26-8-7-13-11-27-18(29)16-10-15(17(25)28(13)16)12-5-4-6-14(9-12)31-21(22,23)24/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: RTZQPPYODJYFJG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.33
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate (CID 86732561) is tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(I)n21.

What is the InChIKey of tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate?

The InChIKey is RTZQPPYODJYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3IN3O4/c1-20(2,3)32-19(30)26-8-7-13-11-27-18(29)16-10-15(17(25)28(13)16)12-5-4-6-14(9-12)31-21(22,23)24/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,26,30)(H,27,29).

What are the key properties of tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate?

tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate has a molecular weight of 565.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-iodo-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 86732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).