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

C26H27F5N4O6S — CID 142396022

About tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396022) has the molecular formula C26H27F5N4O6S and a molecular weight of 618.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396022
• Molecular Formula: C26H27F5N4O6S
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.16
• IUPAC Name: tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CCOC(=O)C(F)(F)OC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12)C(F)(F)F
• InChI: InChI=1S/C26H27F5N4O6S/c1-5-38-21(36)26(30,31)40-19(25(27,28)29)15-6-7-16(20-32-8-9-42-20)18-17(15)33-22(39-18)34-11-13-10-14(12-34)35(13)23(37)41-24(2,3)4/h6-9,13-14,19H,5,10-12H2,1-4H3
• InChIKey: AIZPCGSWNSVGRU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396022) is tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CCOC(=O)C(F)(F)OC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12)C(F)(F)F.

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

The InChIKey is AIZPCGSWNSVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O6S/c1-5-38-21(36)26(30,31)40-19(25(27,28)29)15-6-7-16(20-32-8-9-42-20)18-17(15)33-22(39-18)34-11-13-10-14(12-34)35(13)23(37)41-24(2,3)4/h6-9,13-14,19H,5,10-12H2,1-4H3.

What are the key properties of tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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 618.58 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[1-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2,2-trifluoroethyl]-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 142396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).