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

C24H29F2N5O5 — CID 142396543

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396543) has the molecular formula C24H29F2N5O5 and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-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-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396543
• Molecular Formula: C24H29F2N5O5
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-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(C)(C)O)ccc(-n4cccn4)c3o1)C2
• InChI: InChI=1S/C24H29F2N5O5/c1-22(2,3)36-21(32)31-14-11-15(31)13-29(12-14)20-28-18-17(35-24(25,26)23(4,5)33)8-7-16(19(18)34-20)30-10-6-9-27-30/h6-10,14-15,33H,11-13H2,1-5H3
• InChIKey: INZNBGSGYPHGKH-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 106.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	3.95
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-2-methylpropoxy)-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-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396543) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-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-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-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-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-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(C)(C)O)ccc(-n4cccn4)c3o1)C2.

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

The InChIKey is INZNBGSGYPHGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O5/c1-22(2,3)36-21(32)31-14-11-15(31)13-29(12-14)20-28-18-17(35-24(25,26)23(4,5)33)8-7-16(19(18)34-20)30-10-6-9-27-30/h6-10,14-15,33H,11-13H2,1-5H3.

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

tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 3.95, 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-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-pyrazol-1-yl-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).