[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide

C23H28BrF2N3O5S — CID 11692712

About [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide (PubChem CID 11692712) has the molecular formula C23H28BrF2N3O5S and a molecular weight of 576.46 g/mol. Its IUPAC name is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide
• PubChem CID: 11692712
• Molecular Formula: C23H28BrF2N3O5S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 575.09
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccsc1)C1CCC(F)(F)C1)C2)Nc1ccon1.[Br-]
• InChI: InChI=1S/C23H27F2N3O5S.BrH/c24-22(25)6-1-16(11-22)23(31,17-5-10-34-14-17)21(30)33-18-12-28(7-2-15(18)3-8-28)13-20(29)26-19-4-9-32-27-19;/h4-5,9-10,14-16,18,31H,1-3,6-8,11-13H2;1H/t15?,16?,18-,23?,28?;/m0./s1
• InChIKey: YRMZLXAESICWDO-DTJYAROCSA-N
• XLogP: 0.15
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide (CID 11692712) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccsc1)C1CCC(F)(F)C1)C2)Nc1ccon1.[Br-].

What is the InChIKey of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The InChIKey is YRMZLXAESICWDO-DTJYAROCSA-N. The full InChI is InChI=1S/C23H27F2N3O5S.BrH/c24-22(25)6-1-16(11-22)23(31,17-5-10-34-14-17)21(30)33-18-12-28(7-2-15(18)3-8-28)13-20(29)26-19-4-9-32-27-19;/h4-5,9-10,14-16,18,31H,1-3,6-8,11-13H2;1H/t15?,16?,18-,23?,28?;/m0./s1.

What are the key properties of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide has a molecular weight of 576.46 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide is sourced from PubChem (CID 11692712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).