6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid

C12H17NO5 — CID 102689235

IUPAC6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c14-10(15)4-2-1-3-7-13-11(16)8-5-6-9(18-8)12(13)17/h8-9H,1-7H2,(H,14,15)
InChIKeyHALOKCYPGNWZCY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.55
Rot. Bonds6

About 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid

6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (PubChem CID 102689235) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
PubChem CID102689235
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C12H17NO5/c14-10(15)4-2-1-3-7-13-11(16)8-5-6-9(18-8)12(13)17/h8-9H,1-7H2,(H,14,15)
InChIKeyHALOKCYPGNWZCY-UHFFFAOYSA-N
XLogP0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

10-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)decanoic acid
CID 18790434
6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 142697681
5-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114512330
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
CID 99719684
6-[(1S,2R,6S,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoic acid
CID 101027163
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
1-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]imidazole-4-carboxylic acid
CID 107495722
3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
CID 102689477
5-(3-methyl-2-oxopiperidin-1-yl)pentanoic acid
CID 104679844
3-[2-(ethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690186
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988920

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The IUPAC name of 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid (CID 102689235) is 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid.
What is the SMILES notation for 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The canonical SMILES for 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
The InChIKey is HALOKCYPGNWZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-10(15)4-2-1-3-7-13-11(16)8-5-6-9(18-8)12(13)17/h8-9H,1-7H2,(H,14,15).
What are the key properties of 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid?
6-(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, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid is sourced from PubChem (CID 102689235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).