tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H27F2N3O3 — CID 155341358

About tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341358) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl (5R)-14,14-difluoro-11-(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)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
• PubChem CID: 155341358
• Molecular Formula: C18H27F2N3O3
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.20
• IUPAC Name: tert-butyl (5R)-14,14-difluoro-11-(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)CCC(CO)C3
• InChI: InChI=1S/C18H27F2N3O3/c1-11-7-14-13(9-22(11)16(25)26-17(2,3)4)15-18(19,20)6-5-12(10-24)8-23(15)21-14/h11-12,24H,5-10H2,1-4H3/t11-,12?/m1/s1
• InChIKey: BFEZRHXZBXJEHX-JHJMLUEUSA-N
• XLogP: 3.06
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-14,14-difluoro-11-(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)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341358) is tert-butyl (5R)-14,14-difluoro-11-(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)-14,14-difluoro-11-(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)-14,14-difluoro-11-(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)CCC(CO)C3.

What is the InChIKey of tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

The InChIKey is BFEZRHXZBXJEHX-JHJMLUEUSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-11-7-14-13(9-22(11)16(25)26-17(2,3)4)15-18(19,20)6-5-12(10-24)8-23(15)21-14/h11-12,24H,5-10H2,1-4H3/t11-,12?/m1/s1.

What are the key properties of tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?

tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).