methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate

C13H15N3O3 — CID 112752297

IUPACmethyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)8-16-10-7-5-4-6-9(10)14-15-16/h4-7H,8H2,1-3H3
InChIKeyNBFLDWJRRJLBFB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.20
Rot. Bonds4

About methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate

methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate (PubChem CID 112752297) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
PubChem CID112752297
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)8-16-10-7-5-4-6-9(10)14-15-16/h4-7H,8H2,1-3H3
InChIKeyNBFLDWJRRJLBFB-UHFFFAOYSA-N
XLogP1.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 708613
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2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
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2-(benzotriazol-1-yl)-N-(5-tert-butyl-2-methoxyphenyl)acetamide
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methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
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3-[2-(benzotriazol-1-yl)acetyl]oxypropyl 2-(benzotriazol-1-yl)acetate
CID 55567943
N-(benzotriazol-1-ylmethyl)propanamide
CID 3767707
1-(benzotriazol-1-yl)-2-methylbutan-2-ol
CID 15881476
4-(benzotriazol-1-yl)-3-methylbut-2-enoic acid
CID 77005771
N-[3-[[2-(benzotriazol-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
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CID 166386173

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate (CID 112752297) is methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate is COC(=O)C(C)(C)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is NBFLDWJRRJLBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,12(18)19-3)11(17)8-16-10-7-5-4-6-9(10)14-15-16/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate?
methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 261.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzotriazol-1-yl)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 112752297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).