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

C12H19NO — CID 116588307

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO/c1-8(2)12(14)7-9-5-10-3-4-11(6-9)13-10/h9-11,13H,1,3-7H2,2H3
InChIKeyVQRVECUEGPOHFG-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.05
Rot. Bonds3

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

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one (PubChem CID 116588307) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one
PubChem CID116588307
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C12H19NO/c1-8(2)12(14)7-9-5-10-3-4-11(6-9)13-10/h9-11,13H,1,3-7H2,2H3
InChIKeyVQRVECUEGPOHFG-UHFFFAOYSA-N
XLogP2.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one (CID 116588307) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one is C=C(C)C(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one?
The InChIKey is VQRVECUEGPOHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)12(14)7-9-5-10-3-4-11(6-9)13-10/h9-11,13H,1,3-7H2,2H3.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.05, 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)-3-methylbut-3-en-2-one is sourced from PubChem (CID 116588307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).