tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H34N2O4 — CID 67424518

About tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67424518) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 67424518
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)Oc1ccc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc2)cc1
• InChI: InChI=1S/C26H34N2O4/c1-17(2)30-22-11-6-18(7-12-22)19-8-13-24(27-16-19)31-23-14-20-9-10-21(15-23)28(20)25(29)32-26(3,4)5/h6-8,11-13,16-17,20-21,23H,9-10,14-15H2,1-5H3/t20-,21+,23?
• InChIKey: BOKZRKONUGBLTF-TYABSZSSSA-N
• XLogP: 5.85
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67424518) is tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)Oc1ccc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc2)cc1.

What is the InChIKey of tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BOKZRKONUGBLTF-TYABSZSSSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17(2)30-22-11-6-18(7-12-22)19-8-13-24(27-16-19)31-23-14-20-9-10-21(15-23)28(20)25(29)32-26(3,4)5/h6-8,11-13,16-17,20-21,23H,9-10,14-15H2,1-5H3/t20-,21+,23?.

What are the key properties of tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67424518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).