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

C13H14BrFO3 — CID 133057244

IUPACtert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C13H14BrFO3/c1-13(2,3)18-12(17)11(16)10(14)8-4-6-9(15)7-5-8/h4-7,10H,1-3H3
InChIKeyMVMLUPSRJSSUPT-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.17
Rot. Bonds3

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

tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate (PubChem CID 133057244) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
PubChem CID133057244
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Nametert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C13H14BrFO3/c1-13(2,3)18-12(17)11(16)10(14)8-4-6-9(15)7-5-8/h4-7,10H,1-3H3
InChIKeyMVMLUPSRJSSUPT-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133056790
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The IUPAC name of tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate (CID 133057244) is tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate is CC(C)(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The InChIKey is MVMLUPSRJSSUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-13(2,3)18-12(17)11(16)10(14)8-4-6-9(15)7-5-8/h4-7,10H,1-3H3.
What are the key properties of tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate has a molecular weight of 317.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 133057244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).