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

C24H27F2N5O6 — CID 142396144

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

tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396144) has the molecular formula C24H27F2N5O6 and a molecular weight of 519.51 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396144
• Molecular Formula: C24H27F2N5O6
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.19
• IUPAC Name: tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CCOC(=O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C24H27F2N5O6/c1-5-34-20(32)24(25,26)36-17-8-7-16(30-10-6-9-27-30)19-18(17)28-21(35-19)29-12-14-11-15(13-29)31(14)22(33)37-23(2,3)4/h6-10,14-15H,5,11-13H2,1-4H3
• InChIKey: AQQGTHHIRVRNEG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 112.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396144) is tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCOC(=O)C(F)(F)Oc1ccc(-n2cccn2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12.

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

The InChIKey is AQQGTHHIRVRNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O6/c1-5-34-20(32)24(25,26)36-17-8-7-16(30-10-6-9-27-30)19-18(17)28-21(35-19)29-12-14-11-15(13-29)31(14)22(33)37-23(2,3)4/h6-10,14-15H,5,11-13H2,1-4H3.

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

tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 519.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).