3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid

C11H12N2O4 — CID 115184957

IUPAC3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)COC1)c1ccncc1
InChIInChI=1S/C11H12N2O4/c1-13(8-2-4-12-5-3-8)9(14)11(10(15)16)6-17-7-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyUFLWRBQEEYGIMO-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.15
Rot. Bonds3

About 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid

3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184957) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid
PubChem CID115184957
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)COC1)c1ccncc1
InChIInChI=1S/C11H12N2O4/c1-13(8-2-4-12-5-3-8)9(14)11(10(15)16)6-17-7-11/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyUFLWRBQEEYGIMO-UHFFFAOYSA-N
XLogP0.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid (CID 115184957) is 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid is CN(C(=O)C1(C(=O)O)COC1)c1ccncc1.
What is the InChIKey of 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is UFLWRBQEEYGIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-13(8-2-4-12-5-3-8)9(14)11(10(15)16)6-17-7-11/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid?
3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-4-yl)carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).