methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate

C11H11N3O3 — CID 115142411

IUPACmethyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O3/c1-17-11(16)10(15)12-5-7-2-3-8-9(4-7)14-6-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyPHXUVCHIZUJJPC-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.35
Rot. Bonds2

About methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate

methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate (PubChem CID 115142411) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
PubChem CID115142411
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namemethyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H11N3O3/c1-17-11(16)10(15)12-5-7-2-3-8-9(4-7)14-6-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyPHXUVCHIZUJJPC-UHFFFAOYSA-N
XLogP0.35
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481
1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
CID 110775445
N-(3H-benzimidazol-5-ylmethyl)-2-(4-bromophenyl)acetamide
CID 110785506
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
4-amino-N-(3H-benzimidazol-5-ylmethyl)-3-methylbutanamide
CID 115156392
4-amino-N-(3H-benzimidazol-5-ylmethyl)-3,3-dimethylbutanamide
CID 115157341
methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
1-(3H-benzimidazol-5-ylmethyl)-3-cyclopentylurea
CID 110775446
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 25056225

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate (CID 115142411) is methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate is COC(=O)C(=O)NCc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate?
The InChIKey is PHXUVCHIZUJJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-17-11(16)10(15)12-5-7-2-3-8-9(4-7)14-6-13-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate?
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate has a molecular weight of 233.23 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate is sourced from PubChem (CID 115142411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).