2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C12H13FO4 — CID 114899520

IUPAC2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNLACCKCQEUPXNV-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.63
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899520) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899520
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNLACCKCQEUPXNV-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90948629
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
2-acetamido-2,3-bis(4-fluorophenyl)propanoic acid
CID 23154746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899520) is 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is NLACCKCQEUPXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(10(14)15,11(16)17-2)7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).