3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid

C13H16N2O4 — CID 63117684

IUPAC3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid
SMILESCN(C(=O)C1CCOC1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H16N2O4/c1-15(12(16)9-4-5-19-7-9)11-3-2-8(13(17)18)6-10(11)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,17,18)
InChIKeySVEUQPYHSBSJMN-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.97
Rot. Bonds3

About 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid

3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid (PubChem CID 63117684) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid
PubChem CID63117684
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid
SMILESCN(C(=O)C1CCOC1)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H16N2O4/c1-15(12(16)9-4-5-19-7-9)11-3-2-8(13(17)18)6-10(11)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,17,18)
InChIKeySVEUQPYHSBSJMN-UHFFFAOYSA-N
XLogP0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic 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-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid (CID 63117684) is 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid is CN(C(=O)C1CCOC1)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is SVEUQPYHSBSJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15(12(16)9-4-5-19-7-9)11-3-2-8(13(17)18)6-10(11)14/h2-3,6,9H,4-5,7,14H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid?
3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(oxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63117684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).