3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid

C14H17NO4 — CID 115184921

IUPAC3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)COC2)c(C)c1C
InChIInChI=1S/C14H17NO4/c1-8-4-5-11(10(3)9(8)2)15-12(16)14(13(17)18)6-19-7-14/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCFFLFGOHZVCYQZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.65
Rot. Bonds3

About 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid

3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184921) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid
PubChem CID115184921
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid
SMILESCc1ccc(NC(=O)C2(C(=O)O)COC2)c(C)c1C
InChIInChI=1S/C14H17NO4/c1-8-4-5-11(10(3)9(8)2)15-12(16)14(13(17)18)6-19-7-14/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCFFLFGOHZVCYQZ-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
3-[(4-fluorophenyl)carbamoyl]oxetane-3-carboxylic acid
CID 71282833
3-(1H-pyrrol-3-ylcarbamoyl)oxetane-3-carboxylic acid
CID 115184907
1-[(3-fluoro-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096644
oxalic acid;bis(2,3,4-trimethyl-N-(2,3,4-trimethylphenyl)aniline)
CID 175591909
3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184980
N'-(2,3,4-trimethylphenyl)oxamide
CID 115191617
1-[(2,3,5,6-tetramethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181806
1-N'-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980646
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 170359400
1-[(2,3,4-trimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246413
5-oxo-5-(2,3,4-trimethylanilino)pentanoic acid
CID 115163822

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid (CID 115184921) is 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid is Cc1ccc(NC(=O)C2(C(=O)O)COC2)c(C)c1C.
What is the InChIKey of 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid?
The InChIKey is CFFLFGOHZVCYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-4-5-11(10(3)9(8)2)15-12(16)14(13(17)18)6-19-7-14/h4-5H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid?
3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trimethylphenyl)carbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115184921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).