tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H36BrN3O4Si — CID 142396152

About tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396152) has the molecular formula C24H36BrN3O4Si and a molecular weight of 538.56 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142396152
• Molecular Formula: C24H36BrN3O4Si
• Molecular Weight: 538.56 g/mol
• Exact Mass: 537.17
• IUPAC Name: tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(O[Si](C)(C)C(C)(C)C)ccc(Br)c3o1)C2
• InChI: InChI=1S/C24H36BrN3O4Si/c1-23(2,3)31-22(29)28-15-9-10-16(28)14-27(13-15)21-26-19-18(12-11-17(25)20(19)30-21)32-33(7,8)24(4,5)6/h11-12,15-16H,9-10,13-14H2,1-8H3
• InChIKey: JUDGBTQAVXHJJI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 68.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396152) is tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(O[Si](C)(C)C(C)(C)C)ccc(Br)c3o1)C2.

What is the InChIKey of tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JUDGBTQAVXHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrN3O4Si/c1-23(2,3)31-22(29)28-15-9-10-16(28)14-27(13-15)21-26-19-18(12-11-17(25)20(19)30-21)32-33(7,8)24(4,5)6/h11-12,15-16H,9-10,13-14H2,1-8H3.

What are the key properties of tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).