3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid

C10H10FNO3 — CID 62230048

IUPAC3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyDBDZCEUMPSDNJE-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.92
Rot. Bonds4

About 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid

3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid (PubChem CID 62230048) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
PubChem CID62230048
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C10H10FNO3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKeyDBDZCEUMPSDNJE-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.92
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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Related Compounds

N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
3-bromo-N-[(4-fluorophenyl)methyl]propanamide
CID 82109688
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997698
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115163381
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
2-cyano-N-[(4-fluorophenyl)methyl]acetamide
CID 4183587
N-[(4-fluorophenyl)methyl]-5-hydroxypentanamide
CID 79199621
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
2-(N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino)acetic acid
CID 25219996

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid (CID 62230048) is 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is DBDZCEUMPSDNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO3/c11-8-3-1-7(2-4-8)6-12-9(13)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid?
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 211.19 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).