2-oxoazetidine-3-carboxylic acid

C4H5NO3 — CID 19041911

IUPAC2-oxoazetidine-3-carboxylic acid
SMILESO=C(O)C1CNC1=O
InChIInChI=1S/C4H5NO3/c6-3-2(1-5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)
InChIKeyTUKBZULTJRRCPE-UHFFFAOYSA-N
MW115.09 g/mol
LogP-1.18
Rot. Bonds1

About 2-oxoazetidine-3-carboxylic acid

2-oxoazetidine-3-carboxylic acid (PubChem CID 19041911) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is 2-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxoazetidine-3-carboxylic acid
PubChem CID19041911
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Name2-oxoazetidine-3-carboxylic acid
SMILESO=C(O)C1CNC1=O
InChIInChI=1S/C4H5NO3/c6-3-2(1-5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)
InChIKeyTUKBZULTJRRCPE-UHFFFAOYSA-N
XLogP-1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 5-1.18
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 2-oxoazetidine-3-carboxylic acid?
The IUPAC name of 2-oxoazetidine-3-carboxylic acid (CID 19041911) is 2-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 2-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 2-oxoazetidine-3-carboxylic acid is O=C(O)C1CNC1=O.
What is the InChIKey of 2-oxoazetidine-3-carboxylic acid?
The InChIKey is TUKBZULTJRRCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3/c6-3-2(1-5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8).
What are the key properties of 2-oxoazetidine-3-carboxylic acid?
2-oxoazetidine-3-carboxylic acid has a molecular weight of 115.09 g/mol, XLogP of -1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 19041911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).