3-ethenylazetidine-1-carboxylic acid

C6H9NO2 — CID 141408569

IUPAC3-ethenylazetidine-1-carboxylic acid
SMILESC=CC1CN(C(=O)O)C1
InChIInChI=1S/C6H9NO2/c1-2-5-3-7(4-5)6(8)9/h2,5H,1,3-4H2,(H,8,9)
InChIKeyYVFVDVITGXVLMQ-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.78
Rot. Bonds1

About 3-ethenylazetidine-1-carboxylic acid

3-ethenylazetidine-1-carboxylic acid (PubChem CID 141408569) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-ethenylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethenylazetidine-1-carboxylic acid
PubChem CID141408569
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-ethenylazetidine-1-carboxylic acid
SMILESC=CC1CN(C(=O)O)C1
InChIInChI=1S/C6H9NO2/c1-2-5-3-7(4-5)6(8)9/h2,5H,1,3-4H2,(H,8,9)
InChIKeyYVFVDVITGXVLMQ-UHFFFAOYSA-N
XLogP0.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylazetidine-1-carboxylic acid?
The IUPAC name of 3-ethenylazetidine-1-carboxylic acid (CID 141408569) is 3-ethenylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-ethenylazetidine-1-carboxylic acid?
The canonical SMILES for 3-ethenylazetidine-1-carboxylic acid is C=CC1CN(C(=O)O)C1.
What is the InChIKey of 3-ethenylazetidine-1-carboxylic acid?
The InChIKey is YVFVDVITGXVLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-5-3-7(4-5)6(8)9/h2,5H,1,3-4H2,(H,8,9).
What are the key properties of 3-ethenylazetidine-1-carboxylic acid?
3-ethenylazetidine-1-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylazetidine-1-carboxylic acid is sourced from PubChem (CID 141408569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).