tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine

C36H47IN4O4 — CID 54409737

IUPACtert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine
SMILESCC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.Ic1cccnc1
InChIInChI=1S/C18H24N2O2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;6-7,10-11H,1-5H3;1-4H
InChIKeyVTGNRNIRKOAIOR-UHFFFAOYSA-N
MW726.70 g/mol
LogP8.46
Rot. Bonds1

About tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine

tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine (PubChem CID 54409737) has the molecular formula C36H47IN4O4 and a molecular weight of 726.70 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine
PubChem CID54409737
Molecular FormulaC36H47IN4O4
Molecular Weight726.70 g/mol
Exact Mass726.26
IUPAC Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine
SMILESCC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.Ic1cccnc1
InChIInChI=1S/C18H24N2O2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;6-7,10-11H,1-5H3;1-4H
InChIKeyVTGNRNIRKOAIOR-UHFFFAOYSA-N
XLogP8.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine?
The IUPAC name of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine (CID 54409737) is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine.
What is the SMILES notation for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine?
The canonical SMILES for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine is CC1=C(C)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.Ic1cccnc1.
What is the InChIKey of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine?
The InChIKey is VTGNRNIRKOAIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C13H19NO2.C5H4IN/c1-11-12(2)16-14(13-7-6-8-19-10-13)9-15(11)20(16)17(21)22-18(3,4)5;1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5;6-5-2-1-3-7-4-5/h6-8,10,14-16H,9H2,1-5H3;6-7,10-11H,1-5H3;1-4H.
What are the key properties of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine?
tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine has a molecular weight of 726.70 g/mol, XLogP of 8.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate;tert-butyl 2,3-dimethyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;3-iodopyridine is sourced from PubChem (CID 54409737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).