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

C12H17NO5 — CID 102689276

IUPAC2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c1-2-3-4-7(12(16)17)13-10(14)8-5-6-9(18-8)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyOKACCASZRSYTSZ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.55
Rot. Bonds5

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

2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (PubChem CID 102689276) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
PubChem CID102689276
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c1-2-3-4-7(12(16)17)13-10(14)8-5-6-9(18-8)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyOKACCASZRSYTSZ-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 2870965
(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 11877328
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
3-(5-hydroxypentan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690138
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid
CID 102689508
[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide
CID 22875517
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The IUPAC name of 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (CID 102689276) is 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The canonical SMILES for 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The InChIKey is OKACCASZRSYTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-3-4-7(12(16)17)13-10(14)8-5-6-9(18-8)11(13)15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is sourced from PubChem (CID 102689276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).