3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid

C12H13N3O4 — CID 115248310

IUPAC3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H13N3O4/c16-10(17)12(5-19-6-12)4-13-7-1-2-8-9(3-7)15-11(18)14-8/h1-3,13H,4-6H2,(H,16,17)(H2,14,15,18)
InChIKeyWXHXGYCQTZYFBI-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.37
Rot. Bonds4

About 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid

3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248310) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
PubChem CID115248310
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H13N3O4/c16-10(17)12(5-19-6-12)4-13-7-1-2-8-9(3-7)15-11(18)14-8/h1-3,13H,4-6H2,(H,16,17)(H2,14,15,18)
InChIKeyWXHXGYCQTZYFBI-UHFFFAOYSA-N
XLogP0.37
TPSA107.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

Analyze 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid (CID 115248310) is 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNc2ccc3[nH]c(=O)[nH]c3c2)COC1.
What is the InChIKey of 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid?
The InChIKey is WXHXGYCQTZYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(17)12(5-19-6-12)4-13-7-1-2-8-9(3-7)15-11(18)14-8/h1-3,13H,4-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid?
3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).