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

C12H19NO — CID 112680668

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-3-4-12(14)9-7-10-5-6-11(8-9)13(10)2/h3,9-11H,1,4-8H2,2H3
InChIKeyHCPZRKHVABDROQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.00
Rot. Bonds3

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

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (PubChem CID 112680668) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
PubChem CID112680668
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-3-4-12(14)9-7-10-5-6-11(8-9)13(10)2/h3,9-11H,1,4-8H2,2H3
InChIKeyHCPZRKHVABDROQ-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.00
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

(6S,7S)-10-methyl-7-prop-2-enyl-10-azabicyclo[4.3.1]decan-8-one
CID 134947919
(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
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
Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
1-(8-Propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 174163893
(1S,2R,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23634569
(1S,2S,4R,8R)-8-butyl-2-prop-2-enyl-7-azatricyclo[5.3.0.04,8]decan-3-one
CID 23636176

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (CID 112680668) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is C=CCC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The InChIKey is HCPZRKHVABDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-12(14)9-7-10-5-6-11(8-9)13(10)2/h3,9-11H,1,4-8H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is sourced from PubChem (CID 112680668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).