dimethyl 2-(4-methylanilino)propanedioate

C12H15NO4 — CID 13331494

IUPACdimethyl 2-(4-methylanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-8-4-6-9(7-5-8)13-10(11(14)16-2)12(15)17-3/h4-7,10,13H,1-3H3
InChIKeyOGAIGGDXEFWBKY-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.12
Rot. Bonds4

About dimethyl 2-(4-methylanilino)propanedioate

dimethyl 2-(4-methylanilino)propanedioate (PubChem CID 13331494) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is dimethyl 2-(4-methylanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylanilino)propanedioate
PubChem CID13331494
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namedimethyl 2-(4-methylanilino)propanedioate
SMILESCOC(=O)C(Nc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-8-4-6-9(7-5-8)13-10(11(14)16-2)12(15)17-3/h4-7,10,13H,1-3H3
InChIKeyOGAIGGDXEFWBKY-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
dimethyl 2-(3,5-dimethylanilino)propanedioate
CID 142664193
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
3-methyl-2-(4-methylanilino)but-3-enamide
CID 114784358
ethyl 4-methyl-2-(4-methylanilino)-3-oxopentanoate
CID 150983092
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
4-[[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]benzoic acid
CID 141045738
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414
methyl 2-(2,6-difluorophenyl)-2-(4-methylanilino)acetate
CID 60991906
methyl 2-(4-methylanilino)-2-(4-methylsulfanylphenyl)acetate
CID 60991491
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylanilino)propanedioate?
The IUPAC name of dimethyl 2-(4-methylanilino)propanedioate (CID 13331494) is dimethyl 2-(4-methylanilino)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylanilino)propanedioate?
The canonical SMILES for dimethyl 2-(4-methylanilino)propanedioate is COC(=O)C(Nc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylanilino)propanedioate?
The InChIKey is OGAIGGDXEFWBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-6-9(7-5-8)13-10(11(14)16-2)12(15)17-3/h4-7,10,13H,1-3H3.
What are the key properties of dimethyl 2-(4-methylanilino)propanedioate?
dimethyl 2-(4-methylanilino)propanedioate has a molecular weight of 237.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylanilino)propanedioate is sourced from PubChem (CID 13331494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).