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

C22H23F2N5O5S — CID 142395840

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

tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395840) has the molecular formula C22H23F2N5O5S and a molecular weight of 507.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-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-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395840
• Molecular Formula: C22H23F2N5O5S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.14
• IUPAC Name: tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-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(N)=O)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C22H23F2N5O5S/c1-21(2,3)34-20(31)29-11-8-12(29)10-28(9-11)19-27-15-14(33-22(23,24)18(25)30)5-4-13(16(15)32-19)17-26-6-7-35-17/h4-7,11-12H,8-10H2,1-3H3,(H2,25,30)
• InChIKey: BJKKUPOZANDIQT-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 124.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-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-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395840) is tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-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-(2-amino-1,1-difluoro-2-oxoethoxy)-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-(2-amino-1,1-difluoro-2-oxoethoxy)-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(N)=O)ccc(-c4nccs4)c3o1)C2.

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

The InChIKey is BJKKUPOZANDIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O5S/c1-21(2,3)34-20(31)29-11-8-12(29)10-28(9-11)19-27-15-14(33-22(23,24)18(25)30)5-4-13(16(15)32-19)17-26-6-7-35-17/h4-7,11-12H,8-10H2,1-3H3,(H2,25,30).

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

tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-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 507.52 g/mol, XLogP of 3.61, 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-(2-amino-1,1-difluoro-2-oxoethoxy)-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 142395840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).