tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate

C30H42F6O4 — CID 21020841

About tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21020841) has the molecular formula C30H42F6O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 21020841
• Molecular Formula: C30H42F6O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.30
• IUPAC Name: tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
• InChI: InChI=1S/C30H42F6O4/c1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16/h15-22H,7-14H2,1-6H3
• InChIKey: VJJTURCHBORHLD-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 21020841) is tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1CC(C)(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C(F)(F)F)C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.

What is the InChIKey of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VJJTURCHBORHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F6O4/c1-15-18-12-22(28(13-18,30(34,35)36)24(38)39-25(2,3)4)21(15)14-26(5,29(31,32)33)23(37)40-27(6)19-8-16-7-17(10-19)11-20(27)9-16/h15-22H,7-14H2,1-6H3.

What are the key properties of tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methyl-2-(trifluoromethyl)-6-[3,3,3-trifluoro-2-methyl-2-[(2-methyl-2-adamantyl)oxycarbonyl]propyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21020841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).