3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid

C12H17NO5 — CID 102689508

IUPAC3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c1-6(2)7(5-10(14)15)13-11(16)8-3-4-9(18-8)12(13)17/h6-9H,3-5H2,1-2H3,(H,14,15)
InChIKeyYOGJRWHTKAZUNG-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.40
Rot. Bonds4

About 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid

3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid (PubChem CID 102689508) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid
PubChem CID102689508
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c1-6(2)7(5-10(14)15)13-11(16)8-3-4-9(18-8)12(13)17/h6-9H,3-5H2,1-2H3,(H,14,15)
InChIKeyYOGJRWHTKAZUNG-UHFFFAOYSA-N
XLogP0.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid with MolForge

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Related Compounds

3-(1-hydroxy-3-methylbutan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690137
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
CID 102689522
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
CID 102689407
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
3-(5-hydroxypentan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690138
3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690305
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
3-(3-hydroxypyrrolidin-1-yl)-4-methylpentanoic acid
CID 83819381
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263
6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689235
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472887
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid?
The IUPAC name of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid (CID 102689508) is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid?
The InChIKey is YOGJRWHTKAZUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6(2)7(5-10(14)15)13-11(16)8-3-4-9(18-8)12(13)17/h6-9H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid?
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 102689508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).