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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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).