methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate

C16H23NO4 — CID 110776706

IUPACmethyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-16(2,3)11-6-7-13(20-4)12(10-11)17-14(18)8-9-15(19)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyFLYUHHGQYUGTSH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.88
Rot. Bonds5

About methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate

methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate (PubChem CID 110776706) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
PubChem CID110776706
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C(C)(C)C)ccc1OC
InChIInChI=1S/C16H23NO4/c1-16(2,3)11-6-7-13(20-4)12(10-11)17-14(18)8-9-15(19)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,18)
InChIKeyFLYUHHGQYUGTSH-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
N-(5-tert-butyl-2-methoxyphenyl)-3-cyanopropanamide
CID 115173479
methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
CID 110776545
N-(5-tert-butyl-2-methoxyphenyl)-3-phenoxypropanamide
CID 4856932
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700
N-(5-tert-butyl-2-methoxyphenyl)-2-(naphthalen-1-ylamino)acetamide
CID 2456629
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761
N-(5-tert-butyl-2-methoxyphenyl)-2-(4-chloro-2,5-dimethoxyanilino)acetamide
CID 4885055
N-(5-tert-butyl-2-methoxyphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 16546420
N-(5-tert-butyl-2-methoxyphenyl)-1-cyanoformamide
CID 115171825
N-(5-tert-butyl-2-methoxyphenyl)-2-methyl-2-(methylamino)propanamide
CID 62836730

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate (CID 110776706) is methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate?
The InChIKey is FLYUHHGQYUGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)11-6-7-13(20-4)12(10-11)17-14(18)8-9-15(19)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,18).
What are the key properties of methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate?
methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 110776706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).