dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate

C14H19NO4 — CID 85393824

IUPACdimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C2C=CC1N2C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-5-6-9-10-7-8-11(12(9)13(16)18-2)15(10)14(17)19-3/h7-8,10-11H,4-6H2,1-3H3
InChIKeyGTOJYJKPUGSXIN-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.04
Rot. Bonds4

About dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate

dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate (PubChem CID 85393824) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
PubChem CID85393824
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namedimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
SMILESCCCCC1=C(C(=O)OC)C2C=CC1N2C(=O)OC
InChIInChI=1S/C14H19NO4/c1-4-5-6-9-10-7-8-11(12(9)13(16)18-2)15(10)14(17)19-3/h7-8,10-11H,4-6H2,1-3H3
InChIKeyGTOJYJKPUGSXIN-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,4R)-3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 11086674
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
methyl 14-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8,12-tetraene-14-carboxylate
CID 102138920
methyl (1S,5R)-6-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965826
dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
CID 135053669
methyl 3-butyl-4H-selenopheno[3,2-b]pyrrole-5-carboxylate
CID 44543870
tetramethyl 1,4,8,11-tetrabutyl-6,13-dimethylpentacene-2,3,9,10-tetracarboxylate
CID 59444892
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
methyl benzoate;pentane
CID 142510193
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
methyl 1-butylimidazole-2-carboxylate
CID 137346516
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
The IUPAC name of dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate (CID 85393824) is dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate.
What is the SMILES notation for dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
The canonical SMILES for dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate is CCCCC1=C(C(=O)OC)C2C=CC1N2C(=O)OC.
What is the InChIKey of dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
The InChIKey is GTOJYJKPUGSXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-5-6-9-10-7-8-11(12(9)13(16)18-2)15(10)14(17)19-3/h7-8,10-11H,4-6H2,1-3H3.
What are the key properties of dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate?
dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-butyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate is sourced from PubChem (CID 85393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).