3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

C13H21NO — CID 112680638

IUPAC3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C13H21NO/c1-9(2)6-13(15)10-7-11-4-5-12(8-10)14(11)3/h10-12H,1,4-8H2,2-3H3
InChIKeySPABPYAWAXOMTL-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.39
Rot. Bonds3

About 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (PubChem CID 112680638) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
PubChem CID112680638
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C13H21NO/c1-9(2)6-13(15)10-7-11-4-5-12(8-10)14(11)3/h10-12H,1,4-8H2,2-3H3
InChIKeySPABPYAWAXOMTL-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2,8-bis(prop-2-enyl)-8-azabicyclo[3.2.1]octan-3-one
CID 134947963
(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
1-[(2R)-8-methyl-2-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 91303451
(5R,8aS)-2-methylidene-5-propan-2-yl-1,3,5,6,8,8a-hexahydroindolizin-7-one
CID 101260106
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
(1S,5R)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234243
3-Decyl-12-methylidene-1-(1-methylpiperidin-4-yl)-16-pentylhenicosan-1-one
CID 132065063
1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone
CID 174071459
1-(8-Propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 174163893
(3R,5R,8R,8aR)-3-ethenyl-8-methyl-5-(2-methylprop-2-enyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 56600814
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 71434709

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (CID 112680638) is 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is C=C(C)CC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The InChIKey is SPABPYAWAXOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)6-13(15)10-7-11-4-5-12(8-10)14(11)3/h10-12H,1,4-8H2,2-3H3.
What are the key properties of 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is sourced from PubChem (CID 112680638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).