ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

C21H23BrF3N3O6 — CID 142396077

About ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (PubChem CID 142396077) has the molecular formula C21H23BrF3N3O6 and a molecular weight of 550.33 g/mol. Its IUPAC name is ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
• PubChem CID: 142396077
• Molecular Formula: C21H23BrF3N3O6
• Molecular Weight: 550.33 g/mol
• Exact Mass: 549.07
• IUPAC Name: ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(Br)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F
• InChI: InChI=1S/C21H23BrF3N3O6/c1-5-31-17(29)12-7-13(22)16-14(15(12)33-21(23,24)25)26-18(32-16)27-8-10-6-11(9-27)28(10)19(30)34-20(2,3)4/h7,10-11H,5-6,8-9H2,1-4H3
• InChIKey: APXNVKSFYPAIQS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.33
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The IUPAC name of ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (CID 142396077) is ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

What is the SMILES notation for ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The canonical SMILES for ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1cc(Br)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F.

What is the InChIKey of ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The InChIKey is APXNVKSFYPAIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O6/c1-5-31-17(29)12-7-13(22)16-14(15(12)33-21(23,24)25)26-18(32-16)27-8-10-6-11(9-27)28(10)19(30)34-20(2,3)4/h7,10-11H,5-6,8-9H2,1-4H3.

What are the key properties of ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate has a molecular weight of 550.33 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-bromo-2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 142396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).