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

C24H28F2N4O6 — CID 142395882

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395882) has the molecular formula C24H28F2N4O6 and a molecular weight of 506.51 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395882
• Molecular Formula: C24H28F2N4O6
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.20
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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)(C)O)ccc(-c4ncco4)c3o1)C2
• InChI: InChI=1S/C24H28F2N4O6/c1-22(2,3)36-21(31)30-13-10-14(30)12-29(11-13)20-28-17-16(35-24(25,26)23(4,5)32)7-6-15(18(17)34-20)19-27-8-9-33-19/h6-9,13-14,32H,10-12H2,1-5H3
• InChIKey: HBFBXEIUOMOPGU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 114.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395882) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-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)(C)O)ccc(-c4ncco4)c3o1)C2.

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

The InChIKey is HBFBXEIUOMOPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O6/c1-22(2,3)36-21(31)30-13-10-14(30)12-29(11-13)20-28-17-16(35-24(25,26)23(4,5)32)7-6-15(18(17)34-20)19-27-8-9-33-19/h6-9,13-14,32H,10-12H2,1-5H3.

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 506.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-oxazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).