tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H27F2N3O4 — CID 155341289

About tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341289) has the molecular formula C18H27F2N3O4 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• PubChem CID: 155341289
• Molecular Formula: C18H27F2N3O4
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.20
• IUPAC Name: tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• SMILES: C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)C[C@@](O)(CO)CC3
• InChI: InChI=1S/C18H27F2N3O4/c1-11-7-13-12(8-22(11)15(25)27-16(2,3)4)14-18(19,20)9-17(26,10-24)5-6-23(14)21-13/h11,24,26H,5-10H2,1-4H3/t11-,17-/m1/s1
• InChIKey: BNGUJGPSGNCQJN-PIGZYNQJSA-N
• XLogP: 2.17
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The IUPAC name of tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341289) is tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

What is the SMILES notation for tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The canonical SMILES for tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)C[C@@](O)(CO)CC3.

What is the InChIKey of tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The InChIKey is BNGUJGPSGNCQJN-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H27F2N3O4/c1-11-7-13-12(8-22(11)15(25)27-16(2,3)4)14-18(19,20)9-17(26,10-24)5-6-23(14)21-13/h11,24,26H,5-10H2,1-4H3/t11-,17-/m1/s1.

What are the key properties of tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).