methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate

C13H17NO3 — CID 115142190

IUPACmethyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C(C)C)ccc1C
InChIInChI=1S/C13H17NO3/c1-8(2)10-6-5-9(3)11(7-10)14-12(15)13(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyUYFQLYUSPHACFN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate

methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate (PubChem CID 115142190) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate
PubChem CID115142190
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1cc(C(C)C)ccc1C
InChIInChI=1S/C13H17NO3/c1-8(2)10-6-5-9(3)11(7-10)14-12(15)13(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyUYFQLYUSPHACFN-UHFFFAOYSA-N
XLogP2.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-propan-2-ylphenyl)-2-sulfanylacetamide
CID 21131547
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
2-hydroxy-N-(2-methyl-5-propan-2-ylphenyl)benzamide
CID 172640282
2-(hydroxymethyl)-3-methyl-N-(2-methyl-5-propan-2-ylphenyl)butanamide
CID 115187173
5-(2-methyl-5-propan-2-ylanilino)-5-oxopentanoic acid
CID 115163810
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
3-(2-methyl-5-propan-2-ylanilino)propanoic acid
CID 82494306
(2-methyl-5-propan-2-ylphenyl)hydrazine;hydrochloride
CID 155977870
5-(2-methyl-5-propan-2-ylanilino)pentan-2-one
CID 115236245
N,N-dimethyl-2-(2-methyl-5-propan-2-ylanilino)acetamide
CID 82496447
2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
[2-(2-methyl-5-propan-2-ylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 153408361

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate (CID 115142190) is methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate is COC(=O)C(=O)Nc1cc(C(C)C)ccc1C.
What is the InChIKey of methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate?
The InChIKey is UYFQLYUSPHACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)10-6-5-9(3)11(7-10)14-12(15)13(16)17-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate?
methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-5-propan-2-ylanilino)-2-oxoacetate is sourced from PubChem (CID 115142190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).