methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate

C13H17N3O2 — CID 62508395

IUPACmethyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1cnc2cc(N)ccc21
InChIInChI=1S/C13H17N3O2/c1-8(2)12(13(17)18-3)16-7-15-10-6-9(14)4-5-11(10)16/h4-8,12H,14H2,1-3H3
InChIKeyBWKFLWYNPQBZSH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate

methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate (PubChem CID 62508395) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate
PubChem CID62508395
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1cnc2cc(N)ccc21
InChIInChI=1S/C13H17N3O2/c1-8(2)12(13(17)18-3)16-7-15-10-6-9(14)4-5-11(10)16/h4-8,12H,14H2,1-3H3
InChIKeyBWKFLWYNPQBZSH-UHFFFAOYSA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate (CID 62508395) is methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate is COC(=O)C(C(C)C)n1cnc2cc(N)ccc21.
What is the InChIKey of methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate?
The InChIKey is BWKFLWYNPQBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)12(13(17)18-3)16-7-15-10-6-9(14)4-5-11(10)16/h4-8,12H,14H2,1-3H3.
What are the key properties of methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate?
methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate has a molecular weight of 247.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-aminobenzimidazol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 62508395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).