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

C13H19NO4 — CID 103551429

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-10(13(17)18)14-11(15)8-5-6-9(7-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyFYWJSBHSPAHOSP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds5

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

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (PubChem CID 103551429) 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)hexanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
PubChem CID103551429
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-10(13(17)18)14-11(15)8-5-6-9(7-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyFYWJSBHSPAHOSP-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'}

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Related Compounds

2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
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
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
CID 103551477
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (CID 103551429) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is CCCCC(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)hexanoic acid?
The InChIKey is FYWJSBHSPAHOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-4-10(13(17)18)14-11(15)8-5-6-9(7-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
2-(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 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is sourced from PubChem (CID 103551429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).