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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Related Compounds

4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 12851885
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(3R,4R)-4-(4-tert-butylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 129452513
(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 174336370
(1R,5S,6S)-4-oxo-3-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 98908289
3-methyl-4-(2-methylpropyl)pyrrolidin-2-one;4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylic acid
CID 159747193
4-(4-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643720
4-cyclopentyl-5-oxopyrrolidine-3-carboxylic acid
CID 70336587
ethyl (4R,4aR,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-4-carboxylate
CID 6541014
(3R,4R)-4-amino-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 171921039
(3R)-3-hydroxyazetidin-2-one
CID 97184618

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).