benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H21F3N2O3 — CID 171956680

About benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171956680) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171956680
• Molecular Formula: C23H21F3N2O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: N#Cc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C23H21F3N2O3/c24-23(25,26)18-9-16(13-27)8-17(10-18)22(30)11-19-6-7-20(12-22)28(19)21(29)31-14-15-4-2-1-3-5-15/h1-5,8-10,19-20,30H,6-7,11-12,14H2
• InChIKey: ZVBPUXWYWNYLIZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171956680) is benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZVBPUXWYWNYLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)18-9-16(13-27)8-17(10-18)22(30)11-19-6-7-20(12-22)28(19)21(29)31-14-15-4-2-1-3-5-15/h1-5,8-10,19-20,30H,6-7,11-12,14H2.

What are the key properties of benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171956680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).