4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene

C12H21N — CID 140965519

IUPAC4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene
SMILESCC(C)(C)C1=CCN2CCCC1C2
InChIInChI=1S/C12H21N/c1-12(2,3)11-6-8-13-7-4-5-10(11)9-13/h6,10H,4-5,7-9H2,1-3H3
InChIKeyMDCXSOIJZGVPMF-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.68
Rot. Bonds

About 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene

4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene (PubChem CID 140965519) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene.

Molecular Properties

Compound Name4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene
PubChem CID140965519
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene
SMILESCC(C)(C)C1=CCN2CCCC1C2
InChIInChI=1S/C12H21N/c1-12(2,3)11-6-8-13-7-4-5-10(11)9-13/h6,10H,4-5,7-9H2,1-3H3
InChIKeyMDCXSOIJZGVPMF-UHFFFAOYSA-N
XLogP2.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene?
The IUPAC name of 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene (CID 140965519) is 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene.
What is the SMILES notation for 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene?
The canonical SMILES for 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene is CC(C)(C)C1=CCN2CCCC1C2.
What is the InChIKey of 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene?
The InChIKey is MDCXSOIJZGVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-12(2,3)11-6-8-13-7-4-5-10(11)9-13/h6,10H,4-5,7-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene?
4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene has a molecular weight of 179.31 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-azabicyclo[3.3.1]non-3-ene is sourced from PubChem (CID 140965519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).