methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate

C13H15N3O3 — CID 115174752

IUPACmethyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)16-8-4-5-9-10(6-8)15-7-14-9/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeyXPZGKCFMHWAFFA-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate

methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate (PubChem CID 115174752) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
PubChem CID115174752
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C)C(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)16-8-4-5-9-10(6-8)15-7-14-9/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeyXPZGKCFMHWAFFA-UHFFFAOYSA-N
XLogP1.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
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methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
1-amino-3-(3H-benzimidazol-5-yl)urea
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1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate (CID 115174752) is methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate is COC(=O)C(C)(C)C(=O)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is XPZGKCFMHWAFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)16-8-4-5-9-10(6-8)15-7-14-9/h4-7H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate?
methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 261.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3H-benzimidazol-5-ylamino)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 115174752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).