1-formylazetidine-3-carboxylic acid

C5H7NO3 — CID 13374358

IUPAC1-formylazetidine-3-carboxylic acid
SMILESO=CN1CC(C(=O)O)C1
InChIInChI=1S/C5H7NO3/c7-3-6-1-4(2-6)5(8)9/h3-4H,1-2H2,(H,8,9)
InChIKeyMKIIAHDBKKUKNV-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.84
Rot. Bonds2

About 1-formylazetidine-3-carboxylic acid

1-formylazetidine-3-carboxylic acid (PubChem CID 13374358) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 1-formylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-formylazetidine-3-carboxylic acid
PubChem CID13374358
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Name1-formylazetidine-3-carboxylic acid
SMILESO=CN1CC(C(=O)O)C1
InChIInChI=1S/C5H7NO3/c7-3-6-1-4(2-6)5(8)9/h3-4H,1-2H2,(H,8,9)
InChIKeyMKIIAHDBKKUKNV-UHFFFAOYSA-N
XLogP-0.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-formylazetidine-3-carboxylic acid?
The IUPAC name of 1-formylazetidine-3-carboxylic acid (CID 13374358) is 1-formylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-formylazetidine-3-carboxylic acid?
The canonical SMILES for 1-formylazetidine-3-carboxylic acid is O=CN1CC(C(=O)O)C1.
What is the InChIKey of 1-formylazetidine-3-carboxylic acid?
The InChIKey is MKIIAHDBKKUKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c7-3-6-1-4(2-6)5(8)9/h3-4H,1-2H2,(H,8,9).
What are the key properties of 1-formylazetidine-3-carboxylic acid?
1-formylazetidine-3-carboxylic acid has a molecular weight of 129.12 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formylazetidine-3-carboxylic acid is sourced from PubChem (CID 13374358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).