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

C21H26N3O5S+ — CID 11519128

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

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 11519128) has the molecular formula C21H26N3O5S+ and a molecular weight of 432.52 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-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 11519128
• Molecular Formula: C21H26N3O5S+
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.16
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CC1)C2)Nc1ccon1
• InChI: InChI=1S/C21H25N3O5S/c25-19(22-18-7-10-28-23-18)13-24-8-5-14(6-9-24)16(12-24)29-20(26)21(27,15-3-4-15)17-2-1-11-30-17/h1-2,7,10-11,14-16,27H,3-6,8-9,12-13H2/p+1/t14?,16-,21?,24?/m0/s1
• InChIKey: NKOIRHNZLDGNNP-SZGJKEQYSA-O
• XLogP: 2.12
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	2.12
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-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate (CID 11519128) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate.

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-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CC1)C2)Nc1ccon1.

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

The InChIKey is NKOIRHNZLDGNNP-SZGJKEQYSA-O. The full InChI is InChI=1S/C21H25N3O5S/c25-19(22-18-7-10-28-23-18)13-24-8-5-14(6-9-24)16(12-24)29-20(26)21(27,15-3-4-15)17-2-1-11-30-17/h1-2,7,10-11,14-16,27H,3-6,8-9,12-13H2/p+1/t14?,16-,21?,24?/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-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 432.52 g/mol, XLogP of 2.12, 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-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 11519128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).