methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate

C13H16N2O2 — CID 116931331

IUPACmethyl 2-(3H-benzimidazol-5-ylmethyl)butanoate
SMILESCCC(Cc1ccc2nc[nH]c2c1)C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-3-10(13(16)17-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15)
InChIKeyJSPHHFBWCPAXLX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate

methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate (PubChem CID 116931331) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(3H-benzimidazol-5-ylmethyl)butanoate
PubChem CID116931331
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-(3H-benzimidazol-5-ylmethyl)butanoate
SMILESCCC(Cc1ccc2nc[nH]c2c1)C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-3-10(13(16)17-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15)
InChIKeyJSPHHFBWCPAXLX-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3H-benzimidazol-5-yl)-2,2-dimethylpropanoate
CID 116927586
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
2-(aminomethyl)-N-(3H-benzimidazol-5-yl)butanamide
CID 115186850
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate?
The IUPAC name of methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate (CID 116931331) is methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate.
What is the SMILES notation for methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate?
The canonical SMILES for methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate is CCC(Cc1ccc2nc[nH]c2c1)C(=O)OC.
What is the InChIKey of methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate?
The InChIKey is JSPHHFBWCPAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-10(13(16)17-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7-8,10H,3,6H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate?
methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-benzimidazol-5-ylmethyl)butanoate is sourced from PubChem (CID 116931331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).