[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide

C27H28BrN3O4 — CID 87437582

About [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide

[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide (PubChem CID 87437582) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide.

Molecular Properties

• Compound Name: [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide
• PubChem CID: 87437582
• Molecular Formula: C27H28BrN3O4
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.13
• IUPAC Name: [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2c4ccccc4-c4ccccc42)C3)no1.[Br-]
• InChI: InChI=1S/C27H27N3O4.BrH/c1-17-14-24(29-34-17)28-25(31)16-30-12-10-18(11-13-30)23(15-30)33-27(32)26-21-8-4-2-6-19(21)20-7-3-5-9-22(20)26;/h2-9,14,18,23,26H,10-13,15-16H2,1H3;1H
• InChIKey: USIMCYSRHQZCOQ-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide?

The IUPAC name of [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide (CID 87437582) is [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide.

What is the SMILES notation for [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide?

The canonical SMILES for [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide is Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2c4ccccc4-c4ccccc42)C3)no1.[Br-].

What is the InChIKey of [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide?

The InChIKey is USIMCYSRHQZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4.BrH/c1-17-14-24(29-34-17)28-25(31)16-30-12-10-18(11-13-30)23(15-30)33-27(32)26-21-8-4-2-6-19(21)20-7-3-5-9-22(20)26;/h2-9,14,18,23,26H,10-13,15-16H2,1H3;1H.

What are the key properties of [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide?

[1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide has a molecular weight of 538.44 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-fluorene-9-carboxylate bromide is sourced from PubChem (CID 87437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).