1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one

C13H21NO — CID 116588455

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C13H21NO/c1-9(2)5-13(15)8-10-6-11-3-4-12(7-10)14-11/h5,10-12,14H,3-4,6-8H2,1-2H3
InChIKeyRYIOOFQKUXLIBM-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.44
Rot. Bonds3

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one

1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one (PubChem CID 116588455) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one
PubChem CID116588455
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C13H21NO/c1-9(2)5-13(15)8-10-6-11-3-4-12(7-10)14-11/h5,10-12,14H,3-4,6-8H2,1-2H3
InChIKeyRYIOOFQKUXLIBM-UHFFFAOYSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)but-3-en-2-one
CID 116588306
1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
1-(azepan-4-yl)-4-methylpent-3-en-2-one
CID 123675282
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1-methylcyclopropyl)acetamide
CID 115739552
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)acetamide;hydrochloride
CID 119819142
N-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]methyl]acetamide
CID 118428826
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-methylamino]acetic acid
CID 79607520
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79607866
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methylpropoxy)acetamide
CID 82723040
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(2,2-dimethylcyclopropyl)methyl]acetamide
CID 113266851

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one (CID 116588455) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one?
The InChIKey is RYIOOFQKUXLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)5-13(15)8-10-6-11-3-4-12(7-10)14-11/h5,10-12,14H,3-4,6-8H2,1-2H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 116588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).