methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate

C13H17NO3 — CID 115142143

IUPACmethyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)8-10-4-6-11(7-5-10)14-12(15)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyGOFFGIOXLJXXTO-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate

methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate (PubChem CID 115142143) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
PubChem CID115142143
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)8-10-4-6-11(7-5-10)14-12(15)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyGOFFGIOXLJXXTO-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.00
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

[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
3-amino-2-hydroxy-N-[4-(2-methylpropyl)phenyl]propanamide
CID 115180236
2-cyano-3-methyl-N-[4-(2-methylpropyl)phenyl]butanamide
CID 115188500
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7313989
2-[4-(2-methylpropyl)phenyl]-N-[4-[4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]phenyl]phenyl]propanamide
CID 54781151
[4-(2-methylpropyl)phenyl] 2-oxopropanoate
CID 67882430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate (CID 115142143) is methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate?
The InChIKey is GOFFGIOXLJXXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)8-10-4-6-11(7-5-10)14-12(15)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate?
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate is sourced from PubChem (CID 115142143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).