tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C23H26F2N4O6S — CID 142396544

About tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396544) has the molecular formula C23H26F2N4O6S and a molecular weight of 524.55 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396544
• Molecular Formula: C23H26F2N4O6S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.15
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(O)O)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C23H26F2N4O6S/c1-21(2,3)35-20(30)29-12-9-13(29)11-28(10-12)19-27-16-15(34-23(24,25)22(4,31)32)6-5-14(17(16)33-19)18-26-7-8-36-18/h5-8,12-13,31-32H,9-11H2,1-4H3
• InChIKey: HWLDKUJIZDHPCS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396544) is tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(O)O)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is HWLDKUJIZDHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O6S/c1-21(2,3)35-20(30)29-12-9-13(29)11-28(10-12)19-27-16-15(34-23(24,25)22(4,31)32)6-5-14(17(16)33-19)18-26-7-8-36-18/h5-8,12-13,31-32H,9-11H2,1-4H3.

What are the key properties of tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).