2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid

C13H17NO4 — CID 115141236

IUPAC2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
SMILESCOc1c(C)cc(N(C)C(=O)C(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-7-6-10(14(4)12(15)13(16)17)8(2)9(3)11(7)18-5/h6H,1-5H3,(H,16,17)
InChIKeyUCHWAZSCKVVYRP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds2

About 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid

2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid (PubChem CID 115141236) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
PubChem CID115141236
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
SMILESCOc1c(C)cc(N(C)C(=O)C(=O)O)c(C)c1C
InChIInChI=1S/C13H17NO4/c1-7-6-10(14(4)12(15)13(16)17)8(2)9(3)11(7)18-5/h6H,1-5H3,(H,16,17)
InChIKeyUCHWAZSCKVVYRP-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
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

3-hydroxy-N-(4-methoxy-2,3,5-trimethylphenyl)-N-methylpropanamide
CID 115138882
2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylcarbamic acid
CID 115171275
N-(4-methoxy-2,3,5-trimethylphenyl)-N-methylazetidine-3-carboxamide
CID 115158760
ethyl 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetate
CID 115257305
(2-methoxy-3,5-dimethylphenyl)-methylcarbamic acid
CID 115170741
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
CID 115130861
(4-methoxy-2,3,5-trimethylphenyl)methylcarbamic acid
CID 115170855
2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
CID 115223814
2-[2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylamino]acetamide
CID 115260246
4-[(4-methoxy-2,3,5-trimethylphenyl)methyl-methylamino]butan-2-one
CID 115235813
3-(2-methoxy-N,3,5-trimethylanilino)-3-oxopropanoic acid
CID 115163317

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid (CID 115141236) is 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid is COc1c(C)cc(N(C)C(=O)C(=O)O)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid?
The InChIKey is UCHWAZSCKVVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-6-10(14(4)12(15)13(16)17)8(2)9(3)11(7)18-5/h6H,1-5H3,(H,16,17).
What are the key properties of 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid?
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid is sourced from PubChem (CID 115141236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).