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

C12H17NO3 — CID 71607260

IUPACtert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1CC(=O)C2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyJVCCJEOHXPAYHK-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.89
Rot. Bonds

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

tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 71607260) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID71607260
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1CC(=O)C2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3
InChIKeyJVCCJEOHXPAYHK-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 71607260) is tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1CC(=O)C2.
What is the InChIKey of tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is JVCCJEOHXPAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 71607260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).