tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate

C14H17FO3 — CID 101344662

IUPACtert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(F)C(=O)c1ccccc1
InChIInChI=1S/C14H17FO3/c1-13(2,3)18-12(17)14(4,15)11(16)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1
InChIKeyPMMUAKZDPTUIBE-AWEZNQCLSA-N
MW252.28 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate

tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 101344662) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate
PubChem CID101344662
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Nametert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(F)C(=O)c1ccccc1
InChIInChI=1S/C14H17FO3/c1-13(2,3)18-12(17)14(4,15)11(16)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1
InChIKeyPMMUAKZDPTUIBE-AWEZNQCLSA-N
XLogP2.94
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 ≤ 52.94
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

Ethyl benzoylacetate
CID 7170
Ethyl alpha-benzylacetoacetate
CID 246929
8-Oxo-8-phenyloctanoic acid
CID 298878
5-Benzoylpentanoic Acid
CID 223595
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Ethyl 2-benzoylprop-2-enoate
CID 11106461
4-Benzoyldihydro-3H-furan-2-one
CID 229759
Methyl 3-(4-methylphenyl)-3-oxopropanoate
CID 291780
10-Oxo-10-phenyldecanoic acid
CID 298877
Ethyl 2-benzoylbutanoate
CID 319779
7-Oxo-7-phenylheptanoic acid
CID 344830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate (CID 101344662) is tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate is CC(C)(C)OC(=O)[C@@](C)(F)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is PMMUAKZDPTUIBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17FO3/c1-13(2,3)18-12(17)14(4,15)11(16)10-8-6-5-7-9-10/h5-9H,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate?
tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 252.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-fluoro-2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 101344662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).