7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C11H19NO — CID 177117316

IUPAC7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)(C)C1=CC2COCC(C1)N2
InChIInChI=1S/C11H19NO/c1-11(2,3)8-4-9-6-13-7-10(5-8)12-9/h4,9-10,12H,5-7H2,1-3H3
InChIKeyUHJSIKBTTOCVAF-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.72
Rot. Bonds

About 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 177117316) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID177117316
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)(C)C1=CC2COCC(C1)N2
InChIInChI=1S/C11H19NO/c1-11(2,3)8-4-9-6-13-7-10(5-8)12-9/h4,9-10,12H,5-7H2,1-3H3
InChIKeyUHJSIKBTTOCVAF-UHFFFAOYSA-N
XLogP1.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-7-tert-butyl-9-oxa-3-azabicyclo[3.3.1]non-6-ene
CID 156352648
7-Propan-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 169044766
Ethane;7-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 172368240
N-ethyl-3-methyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
CID 80684164
N,3-dimethyl-1-(2-methyloxan-2-yl)but-2-en-1-amine
CID 80685355
3-methyl-1-(2-methyloxan-2-yl)-N-propylbut-2-en-1-amine
CID 80685735
3-(2,5,5-Trimethylhex-2-enyl)morpholine
CID 104855454
N-[cyclohexen-1-yl-(2-methyloxan-2-yl)methyl]ethanamine
CID 106654058
1-(3,4-dihydro-2H-pyran-6-yl)-4,4-dimethyl-N-propylpentan-1-amine
CID 114211849
3-{6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl}morpholine
CID 165784852
7-Pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971886
7-Dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974275

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 177117316) is 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CC(C)(C)C1=CC2COCC(C1)N2.
What is the InChIKey of 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is UHJSIKBTTOCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)8-4-9-6-13-7-10(5-8)12-9/h4,9-10,12H,5-7H2,1-3H3.
What are the key properties of 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 181.28 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 177117316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).