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

C12H19NO — CID 112680762

IUPAC2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-8(2)12(14)9-6-10-4-5-11(7-9)13(10)3/h9-11H,1,4-7H2,2-3H3
InChIKeyQABJHAWMNAMOTG-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.00
Rot. Bonds2

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

2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one (PubChem CID 112680762) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
PubChem CID112680762
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C12H19NO/c1-8(2)12(14)9-6-10-4-5-11(7-9)13(10)3/h9-11H,1,4-7H2,2-3H3
InChIKeyQABJHAWMNAMOTG-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', '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
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
2-Propionyl-(6-methyl-6-azabicylo[3.2.2]non-2-ene)
CID 12036867
1-(1,3-Dimethylpiperidin-4-yl)-2-methylidenehexan-1-one
CID 68213270
8-Ethyl-2,4-dimethylidene-8-azabicyclo[3.2.1]octan-3-one
CID 89959966
2-(3-oxobut-1-en-2-yl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 130199481
1-[(1R,5S)-6-methyl-6-azabicyclo[3.2.2]non-2-en-2-yl]propan-1-one
CID 10856343
(1R,5S)-8-methyl-2-[(E)-2-methylbut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-one
CID 11806251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one (CID 112680762) is 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one is C=C(C)C(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The InChIKey is QABJHAWMNAMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-8(2)12(14)9-6-10-4-5-11(7-9)13(10)3/h9-11H,1,4-7H2,2-3H3.
What are the key properties of 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 112680762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).