tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C11H15BrO3 — CID 118510773

IUPACtert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C11H15BrO3/c1-11(2,3)15-10(13)8-6-4-5-7(14-6)9(8)12/h6-7H,4-5H2,1-3H3
InChIKeyQQULDNFLHOLRSI-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 118510773) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID118510773
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Nametert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Br)C2CCC1O2
InChIInChI=1S/C11H15BrO3/c1-11(2,3)15-10(13)8-6-4-5-7(14-6)9(8)12/h6-7H,4-5H2,1-3H3
InChIKeyQQULDNFLHOLRSI-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 118510773) is tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(Br)C2CCC1O2.
What is the InChIKey of tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is QQULDNFLHOLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-11(2,3)15-10(13)8-6-4-5-7(14-6)9(8)12/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 275.14 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 118510773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).