3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid

C11H12FNO3 — CID 62230576

IUPAC3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ccccc1F
InChIInChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)5-6-13-10(14)7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyFKOKJIQJDNJGJA-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.96
Rot. Bonds5

About 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid

3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 62230576) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid
PubChem CID62230576
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCc1ccccc1F
InChIInChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)5-6-13-10(14)7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyFKOKJIQJDNJGJA-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.96
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

3-(((1r)-1-Benzyl-2-Sulfanylethyl)Amino)-3-Oxopropanoic Acid
CID 657144
N-[(4-fluorophenyl)acetyl]glycine
CID 16792226
Retrothiorphan
CID 133842
3-[[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
CID 14134579
(R,S) N-(1-Mercaptomethyl-2-phenyl-ethyl)-2-methyl-malonamic acid
CID 44377502
(R,R) N-(1-Mercaptomethyl-2-phenyl-ethyl)-2-methyl-malonamic acid
CID 44377718
3-[(2-Phenylethyl)carbamoyl]propanoic acid
CID 3967310
3-[[(2S)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-3-oxopropanoic acid
CID 14134580
(R) N-(1-Mercaptomethyl-2-phenyl-ethyl)-malonamic acid
CID 44377503
N-[2-(3-fluorophenyl)ethyl]acetamide
CID 10035235
3-(2-p-Tolyl-acetylamino)-propionic acid
CID 919508
4,4,4-Trifluoro-3-phenylacetylamino-butyric acid
CID 4087074

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid (CID 62230576) is 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCCc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is FKOKJIQJDNJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-4-2-1-3-8(9)5-6-13-10(14)7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid?
3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 225.22 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).