tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate

C24H32F3NO2 — CID 134872816

About tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate

tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate (PubChem CID 134872816) has the molecular formula C24H32F3NO2 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
• PubChem CID: 134872816
• Molecular Formula: C24H32F3NO2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.24
• IUPAC Name: tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C
• InChI: InChI=1S/C24H32F3NO2/c1-21(2,3)30-20(29)18(13-15-7-9-16(10-8-15)24(25,26)27)28-19-14-17-11-12-23(19,6)22(17,4)5/h7-10,17-18H,11-14H2,1-6H3/b28-19+/t17-,18-,23+/m1/s1
• InChIKey: FBHRCRZUDPYQRM-UEMFLJTPSA-N
• XLogP: 6.25
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?

The IUPAC name of tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate (CID 134872816) is tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate.

What is the SMILES notation for tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?

The canonical SMILES for tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C.

What is the InChIKey of tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?

The InChIKey is FBHRCRZUDPYQRM-UEMFLJTPSA-N. The full InChI is InChI=1S/C24H32F3NO2/c1-21(2,3)30-20(29)18(13-15-7-9-16(10-8-15)24(25,26)27)28-19-14-17-11-12-23(19,6)22(17,4)5/h7-10,17-18H,11-14H2,1-6H3/b28-19+/t17-,18-,23+/m1/s1.

What are the key properties of tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate?

tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate has a molecular weight of 423.52 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate is sourced from PubChem (CID 134872816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).