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

C16H27FO2 — CID 20587146

IUPACtert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
SMILESCC1C2CC(C(F)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C16H27FO2/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(3,4)5/h9-14H,6-8H2,1-5H3
InChIKeyCYDBAQXLZFRQGH-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.98
Rot. Bonds3

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

tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate (PubChem CID 20587146) has the molecular formula C16H27FO2 and a molecular weight of 270.39 g/mol. Its IUPAC name is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
PubChem CID20587146
Molecular FormulaC16H27FO2
Molecular Weight270.39 g/mol
Exact Mass270.20
IUPAC Nametert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate
SMILESCC1C2CC(C(F)CC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C16H27FO2/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(3,4)5/h9-14H,6-8H2,1-5H3
InChIKeyCYDBAQXLZFRQGH-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate with MolForge

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Related Compounds

Methyl 2-norbornanecarboxylate
CID 261531
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
methyl (1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 12204324
Methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 72819476
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Methyl 2-(2-bicyclo[2.2.1]heptanyl)-2-fluoroacetate
CID 12060823
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
(2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756276
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate?
The IUPAC name of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate (CID 20587146) is tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate.
What is the SMILES notation for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate?
The canonical SMILES for tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate is CC1C2CC(C(F)CC(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate?
The InChIKey is CYDBAQXLZFRQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO2/c1-9-10(2)12-6-11(9)7-13(12)14(17)8-15(18)19-16(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-fluoropropanoate?
tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-fluoropropanoate has a molecular weight of 270.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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-fluoropropanoate is sourced from PubChem (CID 20587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).