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

C22H23F3N4O5S — CID 142396269

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

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396269) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396269
• Molecular Formula: C22H23F3N4O5S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.13
• IUPAC Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C(O)(O)C(F)(F)F)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C22H23F3N4O5S/c1-20(2,3)34-19(30)29-11-8-12(29)10-28(9-11)18-27-15-14(21(31,32)22(23,24)25)5-4-13(16(15)33-18)17-26-6-7-35-17/h4-7,11-12,31-32H,8-10H2,1-3H3
• InChIKey: MFCBHWPDMRGSLN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396269) is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(C(O)(O)C(F)(F)F)ccc(-c4nccs4)c3o1)C2.

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

The InChIKey is MFCBHWPDMRGSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-20(2,3)34-19(30)29-11-8-12(29)10-28(9-11)18-27-15-14(21(31,32)22(23,24)25)5-4-13(16(15)33-18)17-26-6-7-35-17/h4-7,11-12,31-32H,8-10H2,1-3H3.

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

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 512.51 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).