tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate

C15H19FO4 — CID 167438101

IUPACtert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate
SMILESCOc1cccc(C(C(C)=O)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C15H19FO4/c1-9(17)12(14(18)20-15(2,3)4)10-7-6-8-11(19-5)13(10)16/h6-8,12H,1-5H3
InChIKeyPWJAMDKODOAUHI-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate

tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate (PubChem CID 167438101) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate
PubChem CID167438101
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Nametert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate
SMILESCOc1cccc(C(C(C)=O)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C15H19FO4/c1-9(17)12(14(18)20-15(2,3)4)10-7-6-8-11(19-5)13(10)16/h6-8,12H,1-5H3
InChIKeyPWJAMDKODOAUHI-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.85
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

methyl (2R)-2-amino-2-(2-fluoro-3-methoxyphenyl)acetate
CID 171225303
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
ethyl 2-(2-fluoro-3-methoxyphenyl)-3-iminobutanoate
CID 123902824
1-(2-fluoro-3-methoxyphenyl)-2-methoxy-2-methylpropan-1-amine
CID 82807508
1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55273473
(1S,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 55271368
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363731
(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 82808424
(1R,2S)-1-amino-1-(2-fluoro-3-methoxyphenyl)propan-2-ol;hydrochloride
CID 171262633
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate (CID 167438101) is tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate is COc1cccc(C(C(C)=O)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate?
The InChIKey is PWJAMDKODOAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-9(17)12(14(18)20-15(2,3)4)10-7-6-8-11(19-5)13(10)16/h6-8,12H,1-5H3.
What are the key properties of tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate?
tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate has a molecular weight of 282.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-3-methoxyphenyl)-3-oxobutanoate is sourced from PubChem (CID 167438101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).