3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid

C14H17NO4 — CID 115184980

IUPAC3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CNC(=O)C2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C14H17NO4/c1-9-3-4-11(10(2)5-9)6-15-12(16)14(13(17)18)7-19-8-14/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYMEMAPXLSJUZMM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.02
Rot. Bonds4

About 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid

3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184980) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
PubChem CID115184980
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CNC(=O)C2(C(=O)O)COC2)c(C)c1
InChIInChI=1S/C14H17NO4/c1-9-3-4-11(10(2)5-9)6-15-12(16)14(13(17)18)7-19-8-14/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYMEMAPXLSJUZMM-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2,4-dimethylphenyl)methylcarbamoyl]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

Related Compounds

1-[(2-ethoxy-4-methylphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120695854
1-cyano-N-[(2,4-dimethylphenyl)methyl]cyclopentane-1-carboxamide
CID 47162656
1-N'-(2,4-dimethylphenyl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974963
N-[(2,4-dimethylphenyl)methyl]-2-hydroxyacetamide
CID 82125722
3-(2,4,6-trimethylbenzoyl)oxetane-3-carboxylic acid
CID 116922390
1-(2,4-dimethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957495
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
1-cyclopentyl-3-[(2,4-dimethylphenyl)methyl]urea
CID 47322167
1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
CID 52663906
1-N'-(2,5-dimethylphenyl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974964
2-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
2-chloro-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82110635

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid (CID 115184980) is 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid is Cc1ccc(CNC(=O)C2(C(=O)O)COC2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid?
The InChIKey is YMEMAPXLSJUZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-3-4-11(10(2)5-9)6-15-12(16)14(13(17)18)7-19-8-14/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid?
3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115184980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).