3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid

C12H11N3O4 — CID 115184912

IUPAC3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc3nc[nH]c3c2)COC1
InChIInChI=1S/C12H11N3O4/c16-10(12(11(17)18)4-19-5-12)15-7-1-2-8-9(3-7)14-6-13-8/h1-3,6H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySKLZTZZMFVXWPL-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.60
Rot. Bonds3

About 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid

3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid (PubChem CID 115184912) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid
PubChem CID115184912
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc3nc[nH]c3c2)COC1
InChIInChI=1S/C12H11N3O4/c16-10(12(11(17)18)4-19-5-12)15-7-1-2-8-9(3-7)14-6-13-8/h1-3,6H,4-5H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeySKLZTZZMFVXWPL-UHFFFAOYSA-N
XLogP0.60
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3H-benzimidazol-5-ylcarbamoyl)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

Related Compounds

N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
2-(3H-benzimidazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115165334
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-(3H-benzimidazol-5-yl)-3-(cyclopentylidenemethyl)urea
CID 108913655
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
N-(3H-benzimidazol-5-yl)morpholine-3-carboxamide
CID 115177562
3-(1H-pyrrol-3-ylcarbamoyl)oxetane-3-carboxylic acid
CID 115184907
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
N-(3H-benzimidazol-5-yl)pyridine-4-carboxamide;hydrochloride
CID 110778958

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid (CID 115184912) is 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid is O=C(O)C1(C(=O)Nc2ccc3nc[nH]c3c2)COC1.
What is the InChIKey of 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid?
The InChIKey is SKLZTZZMFVXWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10(12(11(17)18)4-19-5-12)15-7-1-2-8-9(3-7)14-6-13-8/h1-3,6H,4-5H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid?
3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylcarbamoyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 115184912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).