3-methylazetidine-3-carboxylic acid

C5H9NO2 — CID 55303419

IUPAC3-methylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CNC1
InChIInChI=1S/C5H9NO2/c1-5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyKFNKFPRGDANMEX-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.32
Rot. Bonds1

About 3-methylazetidine-3-carboxylic acid

3-methylazetidine-3-carboxylic acid (PubChem CID 55303419) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methylazetidine-3-carboxylic acid
PubChem CID55303419
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3-methylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CNC1
InChIInChI=1S/C5H9NO2/c1-5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8)
InChIKeyKFNKFPRGDANMEX-UHFFFAOYSA-N
XLogP-0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylazetidine-3-carboxylic acid?
The IUPAC name of 3-methylazetidine-3-carboxylic acid (CID 55303419) is 3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 3-methylazetidine-3-carboxylic acid is CC1(C(=O)O)CNC1.
What is the InChIKey of 3-methylazetidine-3-carboxylic acid?
The InChIKey is KFNKFPRGDANMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-5(4(7)8)2-6-3-5/h6H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-methylazetidine-3-carboxylic acid?
3-methylazetidine-3-carboxylic acid has a molecular weight of 115.13 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 55303419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).