tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate

C18H29F3O5S — CID 20587145

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OS(=O)(=O)CC(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H29F3O5S/c1-10-11(2)13-6-12(10)7-14(13)15(8-16(22)25-17(3,4)5)26-27(23,24)9-18(19,20)21/h10-15H,6-9H2,1-5H3
InChIKeyNPLGVYGFZXOUSB-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate (PubChem CID 20587145) has the molecular formula C18H29F3O5S and a molecular weight of 414.49 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate
PubChem CID20587145
Molecular FormulaC18H29F3O5S
Molecular Weight414.49 g/mol
Exact Mass414.17
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OS(=O)(=O)CC(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H29F3O5S/c1-10-11(2)13-6-12(10)7-14(13)15(8-16(22)25-17(3,4)5)26-27(23,24)9-18(19,20)21/h10-15H,6-9H2,1-5H3
InChIKeyNPLGVYGFZXOUSB-UHFFFAOYSA-N
XLogP3.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate (CID 20587145) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate is CC1C2CC(C(CC(=O)OC(C)(C)C)OS(=O)(=O)CC(F)(F)F)C(C2)C1C.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
The InChIKey is NPLGVYGFZXOUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O5S/c1-10-11(2)13-6-12(10)7-14(13)15(8-16(22)25-17(3,4)5)26-27(23,24)9-18(19,20)21/h10-15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate has a molecular weight of 414.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroethylsulfonyloxy)propanoate is sourced from PubChem (CID 20587145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).