tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate

C12H20O3 — CID 70333354

IUPACtert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CCO2
InChIInChI=1S/C12H20O3/c1-12(2,3)15-11(13)10-7-9-6-8(10)4-5-14-9/h8-10H,4-7H2,1-3H3
InChIKeyZFRBRWKKKVRHAH-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate

tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 70333354) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
PubChem CID70333354
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC1CCO2
InChIInChI=1S/C12H20O3/c1-12(2,3)15-11(13)10-7-9-6-8(10)4-5-14-9/h8-10H,4-7H2,1-3H3
InChIKeyZFRBRWKKKVRHAH-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 5-tert-butylbicyclo[2.2.1]heptane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate (CID 70333354) is tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)C1CC2CC1CCO2.
What is the InChIKey of tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is ZFRBRWKKKVRHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)15-11(13)10-7-9-6-8(10)4-5-14-9/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 70333354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).