tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28F3NO3 — CID 171957252

About tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171957252) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171957252
• Molecular Formula: C21H28F3NO3
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.20
• IUPAC Name: tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(O)(CCc1cccc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C21H28F3NO3/c1-19(2,3)28-18(26)25-16-7-8-17(25)13-20(27,12-16)10-9-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,16-17,27H,7-10,12-13H2,1-3H3
• InChIKey: BYCTZVZIEWYGAI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171957252) is tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(CCc1cccc(C(F)(F)F)c1)C2.

What is the InChIKey of tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BYCTZVZIEWYGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-19(2,3)28-18(26)25-16-7-8-17(25)13-20(27,12-16)10-9-14-5-4-6-15(11-14)21(22,23)24/h4-6,11,16-17,27H,7-10,12-13H2,1-3H3.

What are the key properties of tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171957252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).