tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate

C25H33FN2O5 — CID 88916794

About tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate (PubChem CID 88916794) has the molecular formula C25H33FN2O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
• PubChem CID: 88916794
• Molecular Formula: C25H33FN2O5
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
• InChI: InChI=1S/C25H33FN2O5/c1-25(2,3)33-24(29)28(4)22-10-7-20(8-11-22)5-6-21-9-12-23(27-19-21)32-18-17-31-16-15-30-14-13-26/h5-12,19H,13-18H2,1-4H3/b6-5+/i26-1
• InChIKey: WCBLXMXEPXJAHF-HYYBOZPRSA-N
• XLogP: 5.00
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate (CID 88916794) is tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1.

What is the InChIKey of tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?

The InChIKey is WCBLXMXEPXJAHF-HYYBOZPRSA-N. The full InChI is InChI=1S/C25H33FN2O5/c1-25(2,3)33-24(29)28(4)22-10-7-20(8-11-22)5-6-21-9-12-23(27-19-21)32-18-17-31-16-15-30-14-13-26/h5-12,19H,13-18H2,1-4H3/b6-5+/i26-1.

What are the key properties of tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate?

tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate has a molecular weight of 459.55 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 88916794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).