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

C11H17NO — CID 112680603

IUPAC1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C11H17NO/c1-3-11(13)8-6-9-4-5-10(7-8)12(9)2/h3,8-10H,1,4-7H2,2H3
InChIKeyDXKGOFXGMIIDSU-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.61
Rot. Bonds2

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

1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one (PubChem CID 112680603) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
PubChem CID112680603
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C11H17NO/c1-3-11(13)8-6-9-4-5-10(7-8)12(9)2/h3,8-10H,1,4-7H2,2H3
InChIKeyDXKGOFXGMIIDSU-UHFFFAOYSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.61
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-(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
8-Methyl-2-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-one
CID 90775840
1-[(3S)-1-propan-2-ylpiperidin-3-yl]but-3-en-2-one
CID 157253179
1-(1-Propan-2-ylpiperidin-3-yl)but-3-en-2-one
CID 158886501
1-[(3R)-1-tert-butylpiperidin-3-yl]but-3-en-2-one
CID 161945120
1-[(3S)-1-tert-butylpiperidin-3-yl]but-3-en-2-one
CID 161945121
1-(1-Methyl-4-propylpiperidin-2-yl)prop-2-en-1-one
CID 168877570
1-(5-Ethyl-1,2-dimethylpiperidin-2-yl)prop-2-en-1-one
CID 168877577

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one (CID 112680603) is 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one is C=CC(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
The InChIKey is DXKGOFXGMIIDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-11(13)8-6-9-4-5-10(7-8)12(9)2/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one?
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)prop-2-en-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.61, 2 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)prop-2-en-1-one is sourced from PubChem (CID 112680603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).