2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid

C13H19NO4 — CID 103551477

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)9(12(17)18)14-10(15)7-4-5-8(6-7)11(14)16/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyVYBTVMLUZPOFGD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds2

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

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 103551477) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
PubChem CID103551477
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)9(12(17)18)14-10(15)7-4-5-8(6-7)11(14)16/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyVYBTVMLUZPOFGD-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960
3-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106353562
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
3-[(2S)-1-hydroxypropan-2-yl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552317
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
3,3-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 73309697
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
CID 106108314
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
(2S)-2-(2,4-dioxoimidazolidin-1-yl)-3,3-dimethylbutanoic acid
CID 68791456
3-(1-hydroxy-2-methylbutan-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552302
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoic acid
CID 7007237

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid (CID 103551477) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is VYBTVMLUZPOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)9(12(17)18)14-10(15)7-4-5-8(6-7)11(14)16/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103551477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).