tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C23H29F9O6 — CID 58823615

IUPACtert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C23H29F9O6/c1-6-19(5,10-36-15(33)14(21(24,25)26)22(27,28)29)16(34)37-13-8-11-7-12(13)20(9-11,23(30,31)32)17(35)38-18(2,3)4/h11-14H,6-10H2,1-5H3
InChIKeyJLOQKBHXOZMMSQ-UHFFFAOYSA-N
MW572.46 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58823615) has the molecular formula C23H29F9O6 and a molecular weight of 572.46 g/mol. Its IUPAC name is tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58823615
Molecular FormulaC23H29F9O6
Molecular Weight572.46 g/mol
Exact Mass572.18
IUPAC Nametert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2
InChIInChI=1S/C23H29F9O6/c1-6-19(5,10-36-15(33)14(21(24,25)26)22(27,28)29)16(34)37-13-8-11-7-12(13)20(9-11,23(30,31)32)17(35)38-18(2,3)4/h11-14H,6-10H2,1-5H3
InChIKeyJLOQKBHXOZMMSQ-UHFFFAOYSA-N
XLogP5.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 58823615) is tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(COC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JLOQKBHXOZMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F9O6/c1-6-19(5,10-36-15(33)14(21(24,25)26)22(27,28)29)16(34)37-13-8-11-7-12(13)20(9-11,23(30,31)32)17(35)38-18(2,3)4/h11-14H,6-10H2,1-5H3.
What are the key properties of tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 572.46 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-methyl-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxymethyl]butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58823615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).