1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone

C13H21NO — CID 130466950

IUPAC1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone
SMILESCC(=O)N1C2C=C(C(C)(C)C)CC1CC2
InChIInChI=1S/C13H21NO/c1-9(15)14-11-5-6-12(14)8-10(7-11)13(2,3)4/h7,11-12H,5-6,8H2,1-4H3
InChIKeySPLJRCFJHBWRGC-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.74
Rot. Bonds

About 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone

1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone (PubChem CID 130466950) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone
PubChem CID130466950
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone
SMILESCC(=O)N1C2C=C(C(C)(C)C)CC1CC2
InChIInChI=1S/C13H21NO/c1-9(15)14-11-5-6-12(14)8-10(7-11)13(2,3)4/h7,11-12H,5-6,8H2,1-4H3
InChIKeySPLJRCFJHBWRGC-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137346731
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 70825449
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
1-(8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 158227486
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
1-[3-(3-amino-6-chloropyridazin-4-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-6-chloropyridazin-3-amine;dihydrochloride
CID 157182657

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone (CID 130466950) is 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone is CC(=O)N1C2C=C(C(C)(C)C)CC1CC2.
What is the InChIKey of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone?
The InChIKey is SPLJRCFJHBWRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(15)14-11-5-6-12(14)8-10(7-11)13(2,3)4/h7,11-12H,5-6,8H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone?
1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone has a molecular weight of 207.32 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)ethanone is sourced from PubChem (CID 130466950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).