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

C25H30F2N4O5S — CID 142395839

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395839) has the molecular formula C25H30F2N4O5S and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-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-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395839
• Molecular Formula: C25H30F2N4O5S
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.19
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)C(O)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C25H30F2N4O5S/c1-13(2)20(32)25(26,27)35-17-7-6-16(21-28-8-9-37-21)19-18(17)29-22(34-19)30-11-14-10-15(12-30)31(14)23(33)36-24(3,4)5/h6-9,13-15,20,32H,10-12H2,1-5H3
• InChIKey: SPANKTSGIOMGHS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.14
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-3-methylbutoxy)-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-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395839) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-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-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-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-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)C(O)C(F)(F)Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12.

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

The InChIKey is SPANKTSGIOMGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O5S/c1-13(2)20(32)25(26,27)35-17-7-6-16(21-28-8-9-37-21)19-18(17)29-22(34-19)30-11-14-10-15(12-30)31(14)23(33)36-24(3,4)5/h6-9,13-15,20,32H,10-12H2,1-5H3.

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-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 536.60 g/mol, XLogP of 5.14, 6 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-3-methylbutoxy)-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 142395839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).