tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C26H33F2N5O5 — CID 142395735

About tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142395735) has the molecular formula C26H33F2N5O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142395735
• Molecular Formula: C26H33F2N5O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.24
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cn1ccc(-c2ccc(OC(F)(F)C(C)(C)O)c3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)oc23)n1
• InChI: InChI=1S/C26H33F2N5O5/c1-24(2,3)38-23(34)33-15-7-8-16(33)14-32(13-15)22-29-20-19(37-26(27,28)25(4,5)35)10-9-17(21(20)36-22)18-11-12-31(6)30-18/h9-12,15-16,35H,7-8,13-14H2,1-6H3
• InChIKey: AMFRTNVAJXSCRN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 106.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.56
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-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142395735) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cn1ccc(-c2ccc(OC(F)(F)C(C)(C)O)c3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)oc23)n1.

What is the InChIKey of tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AMFRTNVAJXSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O5/c1-24(2,3)38-23(34)33-15-7-8-16(33)14-32(13-15)22-29-20-19(37-26(27,28)25(4,5)35)10-9-17(21(20)36-22)18-11-12-31(6)30-18/h9-12,15-16,35H,7-8,13-14H2,1-6H3.

What are the key properties of tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 4.56, 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-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142395735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).