1-methylazetidine-3-carboxylic acid

C5H9NO2 — CID 20653078

IUPAC1-methylazetidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C1
InChIInChI=1S/C5H9NO2/c1-6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyOQTWISXQJKXTEM-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.37
Rot. Bonds1

About 1-methylazetidine-3-carboxylic acid

1-methylazetidine-3-carboxylic acid (PubChem CID 20653078) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 1-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methylazetidine-3-carboxylic acid
PubChem CID20653078
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name1-methylazetidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C1
InChIInChI=1S/C5H9NO2/c1-6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyOQTWISXQJKXTEM-UHFFFAOYSA-N
XLogP-0.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dimethylamino)propanoic acid
CID 239828
3-[Bis(2-methylpropyl)amino]propanoic acid
CID 2057165
Methylbetaine
CID 192884
1-Acetylazetidine-3-carboxylic acid
CID 13374357
1-(2-Methylpropyl)azetidine-3-carboxylic acid
CID 21935217
3-(Dimethylamino)-2-methylpropanoic acid hydrochloride
CID 44118489
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
3-(Azetidin-1-yl)propanoic acid hydrochloride
CID 165605407
3-(Dimethylamino)-2,2-dimethylpropanoic acid
CID 285609
3-(Diethylamino)-2-methylpropanoic acid
CID 43538708
3-(Dimethylamino)-2-methylpropanoic acid
CID 14073324
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950

Frequently Asked Questions

What is the IUPAC name of 1-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-methylazetidine-3-carboxylic acid (CID 20653078) is 1-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-methylazetidine-3-carboxylic acid is CN1CC(C(=O)O)C1.
What is the InChIKey of 1-methylazetidine-3-carboxylic acid?
The InChIKey is OQTWISXQJKXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-6-2-4(3-6)5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 1-methylazetidine-3-carboxylic acid?
1-methylazetidine-3-carboxylic acid has a molecular weight of 115.13 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 20653078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).