7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C13H18BrNO4 — CID 58414967

IUPAC7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C1C(Br)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO4/c1-13(2,3)19-12(17)15-7-5-6-8(15)10(14)9(7)11(16)18-4/h5-10H,1-4H3
InChIKeyLQYBPCHQHDJXQS-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.10
Rot. Bonds1

About 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 58414967) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID58414967
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)C1C(Br)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H18BrNO4/c1-13(2,3)19-12(17)15-7-5-6-8(15)10(14)9(7)11(16)18-4/h5-10H,1-4H3
InChIKeyLQYBPCHQHDJXQS-UHFFFAOYSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
2-O-tert-butyl 3-O-methyl 7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 138114415
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
7-O-tert-butyl 2-O-methyl 3-(2-methoxy-2-oxoethylidene)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 70157178
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 129354282
2-O-tert-butyl 6-O-methyl (1R,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 34179246
2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate
CID 15319054

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 58414967) is 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)C1C(Br)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is LQYBPCHQHDJXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-13(2,3)19-12(17)15-7-5-6-8(15)10(14)9(7)11(16)18-4/h5-10H,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 332.19 g/mol, XLogP of 2.10, 1 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-methyl 3-bromo-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 58414967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).