ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate

C18H25NO4 — CID 102588147

IUPACethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(NC(C)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-6-23-16(22)11-15(21)17(19-12(2)20)13-7-9-14(10-8-13)18(3,4)5/h7-10,17H,6,11H2,1-5H3,(H,19,20)
InChIKeyUSKIWBAOJMSWRV-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.68
Rot. Bonds6

About ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate

ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate (PubChem CID 102588147) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate
PubChem CID102588147
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(NC(C)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-6-23-16(22)11-15(21)17(19-12(2)20)13-7-9-14(10-8-13)18(3,4)5/h7-10,17H,6,11H2,1-5H3,(H,19,20)
InChIKeyUSKIWBAOJMSWRV-UHFFFAOYSA-N
XLogP2.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748
ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
CID 102588141
ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
CID 65235735
ethyl 2-(4-tert-butylphenyl)-2-(cyclopropylamino)acetate
CID 60796035
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate
CID 59384895
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate (CID 102588147) is ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate is CCOC(=O)CC(=O)C(NC(C)=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate?
The InChIKey is USKIWBAOJMSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-23-16(22)11-15(21)17(19-12(2)20)13-7-9-14(10-8-13)18(3,4)5/h7-10,17H,6,11H2,1-5H3,(H,19,20).
What are the key properties of ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate?
ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate has a molecular weight of 319.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate is sourced from PubChem (CID 102588147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).