tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate

C15H19FO3 — CID 135041493

IUPACtert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate
SMILESCC(=O)[C@@](F)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t15-/m0/s1
InChIKeyJWKWZTYXQBQXIY-HNNXBMFYSA-N
MW266.31 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate

tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate (PubChem CID 135041493) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate
PubChem CID135041493
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Nametert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate
SMILESCC(=O)[C@@](F)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t15-/m0/s1
InChIKeyJWKWZTYXQBQXIY-HNNXBMFYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.87
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
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Methyl 3-phenylpropionate
CID 7643
Ethyl 3-phenylpropionate
CID 16237
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
2-Methyl-4-phenyl-2-butyl acetate
CID 7633
1,1-Dimethyl-3-phenylpropyl isobutyrate
CID 61446
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-benzylpropanedioate
CID 69090
1,1-Dimethyl-2-phenylethyl propionate
CID 105595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate (CID 135041493) is tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate is CC(=O)[C@@](F)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate?
The InChIKey is JWKWZTYXQBQXIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-11(17)15(16,13(18)19-14(2,3)4)10-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate?
tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate has a molecular weight of 266.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate is sourced from PubChem (CID 135041493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).