3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione

C13H19NO3 — CID 12758297

IUPAC3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(C)=O
InChIInChI=1S/C13H19NO3/c1-8(15)11(9(2)16)7-12-13(17)10-3-5-14(12)6-4-10/h10-12H,3-7H2,1-2H3
InChIKeyMVOIZSVYYDCYPW-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.83
Rot. Bonds4

About 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione

3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione (PubChem CID 12758297) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione
PubChem CID12758297
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(CC1C(=O)C2CCN1CC2)C(C)=O
InChIInChI=1S/C13H19NO3/c1-8(15)11(9(2)16)7-12-13(17)10-3-5-14(12)6-4-10/h10-12H,3-7H2,1-2H3
InChIKeyMVOIZSVYYDCYPW-UHFFFAOYSA-N
XLogP0.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-Azabicyclo[2.2.2]octan-2-yl)ethan-1-one
CID 45085964
n-Butyl 3-quinuclidinone
CID 68419469
2-(4,4,4-Trifluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
CID 163477890
2-(4,4-Difluoro-3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
CID 163504003
2-(4-Fluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
CID 167638055
2-(4,4-Difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
CID 167650201
2-(2,2-Dimethylpropyl)-1-azabicyclo[2.2.2]octan-3-one
CID 15483135
1-Azabicyclo(2.2.2)octan-3-one, 2,2'-methylenebis-, (R*,R*)-
CID 12381682
2-Acetyl-5-oxoquinuclidine
CID 129794770
Mtobslgtgyqeod-uhfffaoysa-
CID 23265354
2-(3-Oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
CID 12758303
1-(2-Acetyl-1-azabicyclo[2.2.2]octan-2-yl)ethanone
CID 16041306

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione (CID 12758297) is 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione is CC(=O)C(CC1C(=O)C2CCN1CC2)C(C)=O.
What is the InChIKey of 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione?
The InChIKey is MVOIZSVYYDCYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(15)11(9(2)16)7-12-13(17)10-3-5-14(12)6-4-10/h10-12H,3-7H2,1-2H3.
What are the key properties of 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione?
3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione has a molecular weight of 237.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)methyl]pentane-2,4-dione is sourced from PubChem (CID 12758297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).