4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid

C15H20N2O4 — CID 115341532

IUPAC4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCc1ccc(N)cc1)C1COCC1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-17(13-9-21-8-12(13)15(19)20)14(18)7-4-10-2-5-11(16)6-3-10/h2-3,5-6,12-13H,4,7-9,16H2,1H3,(H,19,20)
InChIKeyMRGHEDUJGYCLEN-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.76
Rot. Bonds5

About 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid

4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 115341532) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID115341532
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CCc1ccc(N)cc1)C1COCC1C(=O)O
InChIInChI=1S/C15H20N2O4/c1-17(13-9-21-8-12(13)15(19)20)14(18)7-4-10-2-5-11(16)6-3-10/h2-3,5-6,12-13H,4,7-9,16H2,1H3,(H,19,20)
InChIKeyMRGHEDUJGYCLEN-UHFFFAOYSA-N
XLogP0.76
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-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

4-[3-(3-bromophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66236542
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[ethyl-[2-(4-methylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66246021
4-[methyl-[3-(triazol-1-yl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66237147
4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 66236759

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid (CID 115341532) is 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CCc1ccc(N)cc1)C1COCC1C(=O)O.
What is the InChIKey of 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MRGHEDUJGYCLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-17(13-9-21-8-12(13)15(19)20)14(18)7-4-10-2-5-11(16)6-3-10/h2-3,5-6,12-13H,4,7-9,16H2,1H3,(H,19,20).
What are the key properties of 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid?
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115341532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).