tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate

C15H19BrO3 — CID 114015574

IUPACtert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
SMILESCc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H19BrO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10H,1-5H3
InChIKeyFFTIGDPZXWGDQX-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate (PubChem CID 114015574) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
PubChem CID114015574
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Nametert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
SMILESCc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C15H19BrO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10H,1-5H3
InChIKeyFFTIGDPZXWGDQX-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.92
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 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate
CID 104806436
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
tert-butyl (2R)-2-[(4-bromo-3-fluorobenzoyl)amino]propanoate
CID 81003599
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate (CID 114015574) is tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate is Cc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is FFTIGDPZXWGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-9-6-7-11(8-12(9)16)13(17)10(2)14(18)19-15(3,4)5/h6-8,10H,1-5H3.
What are the key properties of tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 327.22 g/mol, XLogP of 3.92, 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-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 114015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).