[(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C26H31F2N4O4+ — CID 87456334

About [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

[(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 87456334) has the molecular formula C26H31F2N4O4+ and a molecular weight of 501.55 g/mol. Its IUPAC name is [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
• PubChem CID: 87456334
• Molecular Formula: C26H31F2N4O4+
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.23
• IUPAC Name: [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
• SMILES: NC(=O)C(c1cnccn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1)C2
• InChI: InChI=1S/C26H30F2N4O4/c27-25(28)9-6-19(14-25)26(35,18-4-2-1-3-5-18)24(34)36-21-16-32(12-7-17(21)8-13-32)22(23(29)33)20-15-30-10-11-31-20/h1-5,10-11,15,17,19,21-22,35H,6-9,12-14,16H2,(H-,29,33)/p+1/t17?,19?,21-,22?,26?,32?/m0/s1
• InChIKey: CXNONVZOZLVEKY-QHHZPHDOSA-O
• XLogP: 2.48
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

The IUPAC name of [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 87456334) is [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is NC(=O)C(c1cnccn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1)C2.

What is the InChIKey of [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

The InChIKey is CXNONVZOZLVEKY-QHHZPHDOSA-O. The full InChI is InChI=1S/C26H30F2N4O4/c27-25(28)9-6-19(14-25)26(35,18-4-2-1-3-5-18)24(34)36-21-16-32(12-7-17(21)8-13-32)22(23(29)33)20-15-30-10-11-31-20/h1-5,10-11,15,17,19,21-22,35H,6-9,12-14,16H2,(H-,29,33)/p+1/t17?,19?,21-,22?,26?,32?/m0/s1.

What are the key properties of [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

[(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 501.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).