methyl 3-(2,3-dimethylanilino)-3-oxopropanoate

C12H15NO3 — CID 14278404

IUPACmethyl 3-(2,3-dimethylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C12H15NO3/c1-8-5-4-6-10(9(8)2)13-11(14)7-12(15)16-3/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyMVUWNDZJULUXKY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(2,3-dimethylanilino)-3-oxopropanoate

methyl 3-(2,3-dimethylanilino)-3-oxopropanoate (PubChem CID 14278404) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 3-(2,3-dimethylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dimethylanilino)-3-oxopropanoate
PubChem CID14278404
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 3-(2,3-dimethylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C12H15NO3/c1-8-5-4-6-10(9(8)2)13-11(14)7-12(15)16-3/h4-6H,7H2,1-3H3,(H,13,14)
InChIKeyMVUWNDZJULUXKY-UHFFFAOYSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
2-(3,5-dimethoxyphenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 99598387
2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate
CID 17339093
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
2-[(2-bromoacetyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 55246569
N-(2,3-dimethylphenyl)-4-oxopentanamide
CID 60636238
N-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)acetamide
CID 2599603
ethyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 112996724
N-(4-bromophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953863
N-(2,3-dimethylphenyl)-2-(2-methoxy-5-methylanilino)acetamide
CID 9099909
N-(2,3-dimethylphenyl)-4-(2-methoxyethoxy)butanamide
CID 47069804

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dimethylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,3-dimethylanilino)-3-oxopropanoate (CID 14278404) is methyl 3-(2,3-dimethylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,3-dimethylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,3-dimethylanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1cccc(C)c1C.
What is the InChIKey of methyl 3-(2,3-dimethylanilino)-3-oxopropanoate?
The InChIKey is MVUWNDZJULUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-5-4-6-10(9(8)2)13-11(14)7-12(15)16-3/h4-6H,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 3-(2,3-dimethylanilino)-3-oxopropanoate?
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dimethylanilino)-3-oxopropanoate is sourced from PubChem (CID 14278404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).