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

C13H19NO4 — CID 103551565

IUPAC3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCC(CC(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-10(7-11(15)16)14-12(17)8-4-5-9(6-8)13(14)18/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyFQHFBRYTVWMCGO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds5

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

3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (PubChem CID 103551565) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
PubChem CID103551565
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCC(CC(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-10(7-11(15)16)14-12(17)8-4-5-9(6-8)13(14)18/h8-10H,2-7H2,1H3,(H,15,16)
InChIKeyFQHFBRYTVWMCGO-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
CID 103551492
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 103429873
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)-3,3-dimethylbutanoic acid
CID 103551477
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
3-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106353562
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
CID 102689522
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
CID 106108314
3-iodohexanoic acid
CID 18000330

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (CID 103551565) is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is CCCC(CC(=O)O)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The InChIKey is FQHFBRYTVWMCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-10(7-11(15)16)14-12(17)8-4-5-9(6-8)13(14)18/h8-10H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is sourced from PubChem (CID 103551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).