2-methyl-4-oxoazetidine-3-carboxylic acid

C5H7NO3 — CID 141480345

IUPAC2-methyl-4-oxoazetidine-3-carboxylic acid
SMILESCC1NC(=O)C1C(=O)O
InChIInChI=1S/C5H7NO3/c1-2-3(5(8)9)4(7)6-2/h2-3H,1H3,(H,6,7)(H,8,9)
InChIKeyPICHXSYXYUZRKZ-UHFFFAOYSA-N
MW129.11 g/mol
LogP-0.79
Rot. Bonds1

About 2-methyl-4-oxoazetidine-3-carboxylic acid

2-methyl-4-oxoazetidine-3-carboxylic acid (PubChem CID 141480345) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is 2-methyl-4-oxoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-oxoazetidine-3-carboxylic acid
PubChem CID141480345
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name2-methyl-4-oxoazetidine-3-carboxylic acid
SMILESCC1NC(=O)C1C(=O)O
InChIInChI=1S/C5H7NO3/c1-2-3(5(8)9)4(7)6-2/h2-3H,1H3,(H,6,7)(H,8,9)
InChIKeyPICHXSYXYUZRKZ-UHFFFAOYSA-N
XLogP-0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.79
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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Related Compounds

2-Oxoazetidine-3-carboxylic acid
CID 19041911
3-Acetamido-2-methylbutanoic acid
CID 20644753
2-Methylazetidine-3-carboxylic acid
CID 21293290
2-Methyl-3-oxo-3-(propan-2-ylamino)propanoic acid
CID 57732578
1-(Isopropylcarbamoyl)cyclopropanecarboxylic acid
CID 59001187
(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
2-(Ethylcarbamoyl)butanoic acid
CID 88317928
2-(Propylcarbamoyl)butanoic acid
CID 88369212
trans-2-Methylazetidine-3-carboxylic acid
CID 124580692
trans-(2R,3S)-2-methylazetidine-3-carboxylic acid
CID 124580694
(3S)-2-oxoazetidine-3-carboxylic acid
CID 135392317
Ethane;2-methylazetidine-3-carboxylic acid
CID 144955293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxoazetidine-3-carboxylic acid?
The IUPAC name of 2-methyl-4-oxoazetidine-3-carboxylic acid (CID 141480345) is 2-methyl-4-oxoazetidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-oxoazetidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-oxoazetidine-3-carboxylic acid is CC1NC(=O)C1C(=O)O.
What is the InChIKey of 2-methyl-4-oxoazetidine-3-carboxylic acid?
The InChIKey is PICHXSYXYUZRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-2-3(5(8)9)4(7)6-2/h2-3H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methyl-4-oxoazetidine-3-carboxylic acid?
2-methyl-4-oxoazetidine-3-carboxylic acid has a molecular weight of 129.11 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxoazetidine-3-carboxylic acid is sourced from PubChem (CID 141480345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).