5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C15H21NO5 — CID 119222237

IUPAC5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESC=CCCOC(C)C(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C15H21NO5/c1-5-6-7-20-11(3)14(17)16(4)9-12-8-13(15(18)19)10(2)21-12/h5,8,11H,1,6-7,9H2,2-4H3,(H,18,19)
InChIKeyXSFLQIMHPMTDLT-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.23
Rot. Bonds8

About 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222237) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222237
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESC=CCCOC(C)C(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C15H21NO5/c1-5-6-7-20-11(3)14(17)16(4)9-12-8-13(15(18)19)10(2)21-12/h5,8,11H,1,6-7,9H2,2-4H3,(H,18,19)
InChIKeyXSFLQIMHPMTDLT-UHFFFAOYSA-N
XLogP2.23
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-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 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222237) is 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is C=CCCOC(C)C(=O)N(C)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XSFLQIMHPMTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-6-7-20-11(3)14(17)16(4)9-12-8-13(15(18)19)10(2)21-12/h5,8,11H,1,6-7,9H2,2-4H3,(H,18,19).
What are the key properties of 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-but-3-enoxypropanoyl(methyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).