3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid

C9H8FNO3 — CID 101352221

IUPAC3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid
SMILESNC(=O)C(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H8FNO3/c10-9(7(11)12,8(13)14)6-4-2-1-3-5-6/h1-5H,(H2,11,12)(H,13,14)
InChIKeyKGMZXSBCBSCPHA-UHFFFAOYSA-N
MW197.17 g/mol
LogP0.42
Rot. Bonds3

About 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid

3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid (PubChem CID 101352221) has the molecular formula C9H8FNO3 and a molecular weight of 197.17 g/mol. Its IUPAC name is 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid
PubChem CID101352221
Molecular FormulaC9H8FNO3
Molecular Weight197.17 g/mol
Exact Mass197.05
IUPAC Name3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid
SMILESNC(=O)C(F)(C(=O)O)c1ccccc1
InChIInChI=1S/C9H8FNO3/c10-9(7(11)12,8(13)14)6-4-2-1-3-5-6/h1-5H,(H2,11,12)(H,13,14)
InChIKeyKGMZXSBCBSCPHA-UHFFFAOYSA-N
XLogP0.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.17
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid (CID 101352221) is 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid is NC(=O)C(F)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid?
The InChIKey is KGMZXSBCBSCPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO3/c10-9(7(11)12,8(13)14)6-4-2-1-3-5-6/h1-5H,(H2,11,12)(H,13,14).
What are the key properties of 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid?
3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid has a molecular weight of 197.17 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 101352221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).