4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid

C7H9NO3 — CID 177248674

IUPAC4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid
SMILESO=C(O)C1C(=O)NCC2CC21
InChIInChI=1S/C7H9NO3/c9-6-5(7(10)11)4-1-3(4)2-8-6/h3-5H,1-2H2,(H,8,9)(H,10,11)
InChIKeyIPMMQPHFVJQGGN-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.55
Rot. Bonds1

About 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid

4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid (PubChem CID 177248674) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid
PubChem CID177248674
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid
SMILESO=C(O)C1C(=O)NCC2CC21
InChIInChI=1S/C7H9NO3/c9-6-5(7(10)11)4-1-3(4)2-8-6/h3-5H,1-2H2,(H,8,9)(H,10,11)
InChIKeyIPMMQPHFVJQGGN-UHFFFAOYSA-N
XLogP-0.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid?
The IUPAC name of 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid (CID 177248674) is 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid.
What is the SMILES notation for 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid?
The canonical SMILES for 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid is O=C(O)C1C(=O)NCC2CC21.
What is the InChIKey of 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid?
The InChIKey is IPMMQPHFVJQGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c9-6-5(7(10)11)4-1-3(4)2-8-6/h3-5H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid?
4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-azabicyclo[4.1.0]heptane-5-carboxylic acid is sourced from PubChem (CID 177248674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).