tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate

C14H17FO3 — CID 66337972

IUPACtert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-9H,1-4H3
InChIKeyBWEAULTVYLMEMN-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate (PubChem CID 66337972) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
PubChem CID66337972
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Nametert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-9H,1-4H3
InChIKeyBWEAULTVYLMEMN-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.99
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 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate (CID 66337972) is tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate is CC(C(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate?
The InChIKey is BWEAULTVYLMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9(13(17)18-14(2,3)4)12(16)10-5-7-11(15)8-6-10/h5-9H,1-4H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate has a molecular weight of 252.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 66337972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).