tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C12H19NO2 — CID 176874445

IUPACtert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC1CNC2
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-8-4-5-9(10)7-13-6-8/h4-5,8-10,13H,6-7H2,1-3H3
InChIKeyMRJDQJGWBSTUDW-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 176874445) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID176874445
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC1CNC2
InChIInChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-8-4-5-9(10)7-13-6-8/h4-5,8-10,13H,6-7H2,1-3H3
InChIKeyMRJDQJGWBSTUDW-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137562
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128
tert-butyl 1-oxo-1,4-thiazinane-2-carboxylate
CID 175467340
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
bis[1,1-bis[(2-methylpropan-2-yl)oxy]ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70173445
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 176874445) is tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)(C)OC(=O)C1C2C=CC1CNC2.
What is the InChIKey of tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is MRJDQJGWBSTUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,3)15-11(14)10-8-4-5-9(10)7-13-6-8/h4-5,8-10,13H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 176874445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).