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

C14H13NO6 — CID 102689371

IUPAC2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C14H13NO6/c16-12(17)7-20-9-4-2-1-3-8(9)15-13(18)10-5-6-11(21-10)14(15)19/h1-4,10-11H,5-7H2,(H,16,17)
InChIKeyWJJQXLHOPAFLBL-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.57
Rot. Bonds4

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

2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid (PubChem CID 102689371) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
PubChem CID102689371
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C14H13NO6/c16-12(17)7-20-9-4-2-1-3-8(9)15-13(18)10-5-6-11(21-10)14(15)19/h1-4,10-11H,5-7H2,(H,16,17)
InChIKeyWJJQXLHOPAFLBL-UHFFFAOYSA-N
XLogP0.57
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid
CID 63746035
3-(2-bromophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689766
2-[2-(azepan-1-yl)phenoxy]acetic acid
CID 79694156
2-[2-(3-ethylazetidin-1-yl)phenoxy]acetic acid
CID 79695506
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
(3aS,5R,7aR)-5-methyl-2-(2-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124715066
(1S,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 41039080
(3aS,7aS)-2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292884
2-[2-(2-oxopiperidin-1-yl)phenoxy]acetic acid
CID 63746544
(1R,2R,6S,7R,8S,10S)-4-(2-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98279077
2-[2-[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetic acid
CID 54273165
(1R,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid (CID 102689371) is 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid?
The InChIKey is WJJQXLHOPAFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c16-12(17)7-20-9-4-2-1-3-8(9)15-13(18)10-5-6-11(21-10)14(15)19/h1-4,10-11H,5-7H2,(H,16,17).
What are the key properties of 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid?
2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 102689371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).