tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate

C16H19FO4 — CID 134947277

IUPACtert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
SMILESCC(=O)[C@@](F)(CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FO4/c1-11(18)16(17,14(20)21-15(2,3)4)10-13(19)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t16-/m0/s1
InChIKeySZODEEUJNHRFKO-INIZCTEOSA-N
MW294.32 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate

tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate (PubChem CID 134947277) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
PubChem CID134947277
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Nametert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
SMILESCC(=O)[C@@](F)(CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FO4/c1-11(18)16(17,14(20)21-15(2,3)4)10-13(19)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t16-/m0/s1
InChIKeySZODEEUJNHRFKO-INIZCTEOSA-N
XLogP2.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-methylpropanoate
CID 102326768
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
benzoic acid;tert-butyl acetate
CID 143820890
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
CID 123830583
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
tert-butyl 2-benzoyl-3,3,3-trifluoro-2-phenylpropanoate
CID 157450024
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate (CID 134947277) is tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate is CC(=O)[C@@](F)(CC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate?
The InChIKey is SZODEEUJNHRFKO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FO4/c1-11(18)16(17,14(20)21-15(2,3)4)10-13(19)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate?
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate has a molecular weight of 294.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 134947277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).