7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate

C14H18BrNO4 — CID 71464305

IUPAC7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYSJCFMXFDUATPD-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.76
Rot. Bonds2

About 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate (PubChem CID 71464305) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
PubChem CID71464305
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyYSJCFMXFDUATPD-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]hepta-2,5-diene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate (CID 71464305) is 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate is CCOC(=O)C1=C(Br)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
The InChIKey is YSJCFMXFDUATPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-5-19-12(17)10-8-6-7-9(11(10)15)16(8)13(18)20-14(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate has a molecular weight of 344.21 g/mol, XLogP of 2.76, 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]hepta-2,5-diene-2,7-dicarboxylate is sourced from PubChem (CID 71464305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).