tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate

C14H16Cl2O3 — CID 81491684

IUPACtert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3
InChIKeyWNFJLSFBZRACDR-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate (PubChem CID 81491684) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
PubChem CID81491684
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3
InChIKeyWNFJLSFBZRACDR-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
CID 66337022
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate (CID 81491684) is tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate is CC(C(=O)OC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate?
The InChIKey is WNFJLSFBZRACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-8(13(18)19-14(2,3)4)12(17)9-5-6-10(15)11(16)7-9/h5-8H,1-4H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate has a molecular weight of 303.19 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 81491684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).