7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

C14H20BrNO4 — CID 141310617

IUPAC7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(Br)C2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKHXGXPBHEZNMGV-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.98
Rot. Bonds2

About 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (PubChem CID 141310617) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
PubChem CID141310617
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(Br)C2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyKHXGXPBHEZNMGV-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate with MolForge

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Related Compounds

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2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (CID 141310617) is 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is CCOC(=O)C1=C(Br)C2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The InChIKey is KHXGXPBHEZNMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate has a molecular weight of 346.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 141310617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).