3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C21H22BrN3O5 — CID 66982025

About 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 66982025) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
• PubChem CID: 66982025
• Molecular Formula: C21H22BrN3O5
• Molecular Weight: 476.33 g/mol
• Exact Mass: 475.07
• IUPAC Name: 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1C(C(=O)OCC(=O)c2cnc3cc(Br)ccc3n2)CC2CC21
• InChI: InChI=1S/C21H22BrN3O5/c1-21(2,3)30-20(28)25-16-6-11(16)7-17(25)19(27)29-10-18(26)15-9-23-14-8-12(22)4-5-13(14)24-15/h4-5,8-9,11,16-17H,6-7,10H2,1-3H3
• InChIKey: PXQUCRMJDUWGRA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The IUPAC name of 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 66982025) is 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

What is the SMILES notation for 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The canonical SMILES for 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C(C(=O)OCC(=O)c2cnc3cc(Br)ccc3n2)CC2CC21.

What is the InChIKey of 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

The InChIKey is PXQUCRMJDUWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-21(2,3)30-20(28)25-16-6-11(16)7-17(25)19(27)29-10-18(26)15-9-23-14-8-12(22)4-5-13(14)24-15/h4-5,8-9,11,16-17H,6-7,10H2,1-3H3.

What are the key properties of 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?

3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 476.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-(6-bromoquinoxalin-2-yl)-2-oxoethyl] 2-O-tert-butyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 66982025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).