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

C18H27F3O4 — CID 20587144

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H27F3O4/c1-9-10(2)12-6-11(9)7-13(12)14(24-16(23)18(19,20)21)8-15(22)25-17(3,4)5/h9-14H,6-8H2,1-5H3
InChIKeySRBRGXYIWQWBTI-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.12
Rot. Bonds4

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

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 20587144) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID20587144
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C18H27F3O4/c1-9-10(2)12-6-11(9)7-13(12)14(24-16(23)18(19,20)21)8-15(22)25-17(3,4)5/h9-14H,6-8H2,1-5H3
InChIKeySRBRGXYIWQWBTI-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-trifluoroacetyl)oxypropanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 20587144) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is CC1C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C(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-trifluoroacetyl)oxypropanoate?
The InChIKey is SRBRGXYIWQWBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-9-10(2)12-6-11(9)7-13(12)14(24-16(23)18(19,20)21)8-15(22)25-17(3,4)5/h9-14H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 364.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 20587144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).