tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate

C20H31FO2 — CID 58779914

IUPACtert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C2CCC(C2)C1F
InChIInChI=1S/C20H31FO2/c1-10-14-8-13(9-15(14)19(22)23-20(2,3)4)16(10)17-11-5-6-12(7-11)18(17)21/h10-18H,5-9H2,1-4H3
InChIKeyZRHXUYNNJOPISI-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58779914) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58779914
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C2CCC(C2)C1F
InChIInChI=1S/C20H31FO2/c1-10-14-8-13(9-15(14)19(22)23-20(2,3)4)16(10)17-11-5-6-12(7-11)18(17)21/h10-18H,5-9H2,1-4H3
InChIKeyZRHXUYNNJOPISI-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 58779914) is tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(CC2C(=O)OC(C)(C)C)C1C1C2CCC(C2)C1F.
What is the InChIKey of tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZRHXUYNNJOPISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO2/c1-10-14-8-13(9-15(14)19(22)23-20(2,3)4)16(10)17-11-5-6-12(7-11)18(17)21/h10-18H,5-9H2,1-4H3.
What are the key properties of tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 322.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58779914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).