2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid

C14H13NO5 — CID 60792014

IUPAC2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)C2CC2C1=O
InChIInChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)5-11(14(19)20)15-12(17)9-6-10(9)13(15)18/h1-4,9-11,16H,5-6H2,(H,19,20)
InChIKeyJRAYJAOWOJSEHN-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.39
Rot. Bonds4

About 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 60792014) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID60792014
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)C2CC2C1=O
InChIInChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)5-11(14(19)20)15-12(17)9-6-10(9)13(15)18/h1-4,9-11,16H,5-6H2,(H,19,20)
InChIKeyJRAYJAOWOJSEHN-UHFFFAOYSA-N
XLogP0.39
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid (CID 60792014) is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N1C(=O)C2CC2C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JRAYJAOWOJSEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-8-3-1-7(2-4-8)5-11(14(19)20)15-12(17)9-6-10(9)13(15)18/h1-4,9-11,16H,5-6H2,(H,19,20).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid?
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 60792014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).