[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

C25H30F2N5O4+ — CID 87437438

About [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate

[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (PubChem CID 87437438) has the molecular formula C25H30F2N5O4+ and a molecular weight of 502.54 g/mol. Its IUPAC name is [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-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-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
• PubChem CID: 87437438
• Molecular Formula: C25H30F2N5O4+
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
• SMILES: NC(=O)C(c1ncncn1)[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)C1CCC(F)(F)C1)C2
• InChI: InChI=1S/C25H29F2N5O4/c26-24(27)9-6-18(12-24)25(35,17-4-2-1-3-5-17)23(34)36-19-13-32(10-7-16(19)8-11-32)20(21(28)33)22-30-14-29-15-31-22/h1-5,14-16,18-20,35H,6-13H2,(H-,28,33)/p+1/t16?,18?,19-,20?,25?,32?/m0/s1
• InChIKey: BEMVKWZDMWUUOE-ZVVJTBRFSA-O
• XLogP: 1.87
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	1.87
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-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-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-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate (CID 87437438) is [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-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-(1,3,5-triazin-2-yl)ethyl]-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-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is NC(=O)C(c1ncncn1)[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-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

The InChIKey is BEMVKWZDMWUUOE-ZVVJTBRFSA-O. The full InChI is InChI=1S/C25H29F2N5O4/c26-24(27)9-6-18(12-24)25(35,17-4-2-1-3-5-17)23(34)36-19-13-32(10-7-16(19)8-11-32)20(21(28)33)22-30-14-29-15-31-22/h1-5,14-16,18-20,35H,6-13H2,(H-,28,33)/p+1/t16?,18?,19-,20?,25?,32?/m0/s1.

What are the key properties of [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate?

[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate has a molecular weight of 502.54 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87437438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).