tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

C17H24F3IO4 — CID 162548332

IUPACtert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCC1C(I)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F3IO4/c1-8-10-5-9(14(8)21)6-11(10)12(24-15(23)17(18,19)20)7-13(22)25-16(2,3)4/h8-12,14H,5-7H2,1-4H3
InChIKeyIXSNKWUAMZHMKC-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate

tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 162548332) has the molecular formula C17H24F3IO4 and a molecular weight of 476.27 g/mol. Its IUPAC name is tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID162548332
Molecular FormulaC17H24F3IO4
Molecular Weight476.27 g/mol
Exact Mass476.07
IUPAC Nametert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCC1C(I)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2
InChIInChI=1S/C17H24F3IO4/c1-8-10-5-9(14(8)21)6-11(10)12(24-15(23)17(18,19)20)7-13(22)25-16(2,3)4/h8-12,14H,5-7H2,1-4H3
InChIKeyIXSNKWUAMZHMKC-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 162548332) is tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is CC1C(I)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C1C2.
What is the InChIKey of tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is IXSNKWUAMZHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3IO4/c1-8-10-5-9(14(8)21)6-11(10)12(24-15(23)17(18,19)20)7-13(22)25-16(2,3)4/h8-12,14H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 476.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-iodo-6-methyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 162548332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).