tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C16H23F2N3O3 — CID 155341465

About tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341465) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• PubChem CID: 155341465
• Molecular Formula: C16H23F2N3O3
• Molecular Weight: 343.37 g/mol
• Exact Mass: 343.17
• IUPAC Name: tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(O)C3
• InChI: InChI=1S/C16H23F2N3O3/c1-15(2,3)24-14(23)20-7-5-12-11(9-20)13-16(17,18)6-4-10(22)8-21(13)19-12/h10,22H,4-9H2,1-3H3
• InChIKey: PPZAZENFDWBHOY-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.37
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The IUPAC name of tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341465) is tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

What is the SMILES notation for tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The canonical SMILES for tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(O)C3.

What is the InChIKey of tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The InChIKey is PPZAZENFDWBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-15(2,3)24-14(23)20-7-5-12-11(9-20)13-16(17,18)6-4-10(22)8-21(13)19-12/h10,22H,4-9H2,1-3H3.

What are the key properties of tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 343.37 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).