3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid

C13H14FNO3 — CID 112516249

IUPAC3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(CC(=O)O)c1ccccc1F
InChIInChI=1S/C13H14FNO3/c1-2-7-15-13(18)10(8-12(16)17)9-5-3-4-6-11(9)14/h2-6,10H,1,7-8H2,(H,15,18)(H,16,17)
InChIKeyAKULWHZHJKJKJL-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.69
Rot. Bonds6

About 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid

3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid (PubChem CID 112516249) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
PubChem CID112516249
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(CC(=O)O)c1ccccc1F
InChIInChI=1S/C13H14FNO3/c1-2-7-15-13(18)10(8-12(16)17)9-5-3-4-6-11(9)14/h2-6,10H,1,7-8H2,(H,15,18)(H,16,17)
InChIKeyAKULWHZHJKJKJL-UHFFFAOYSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)butanedioic acid
CID 50990542
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 47176500
3-(3-chlorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 112517424
2-fluoro-N-prop-2-enylbenzamide
CID 4125319
(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
CID 97013866
3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82129844
(2R)-2-(2-fluorophenoxy)-N-prop-2-enylbutanamide
CID 40747122
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103257457
N-[(2-fluorophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
CID 2526936
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid (CID 112516249) is 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid is C=CCNC(=O)C(CC(=O)O)c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
The InChIKey is AKULWHZHJKJKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-7-15-13(18)10(8-12(16)17)9-5-3-4-6-11(9)14/h2-6,10H,1,7-8H2,(H,15,18)(H,16,17).
What are the key properties of 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid?
3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-oxo-4-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 112516249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).