2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid

C14H16FNO3 — CID 77061171

IUPAC2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-11(14(18)19)9-16-13(17)8-5-10-3-6-12(15)7-4-10/h3-8,11H,2,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyXJHZAICCPUMTJA-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.07
Rot. Bonds6

About 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid

2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid (PubChem CID 77061171) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
PubChem CID77061171
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H16FNO3/c1-2-11(14(18)19)9-16-13(17)8-5-10-3-6-12(15)7-4-10/h3-8,11H,2,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyXJHZAICCPUMTJA-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
(E)-N-[(2S)-2-cyanopropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 95619836
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
3-(4-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)prop-2-enamide
CID 111461498
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid (CID 77061171) is 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid is CCC(CNC(=O)C=Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid?
The InChIKey is XJHZAICCPUMTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-11(14(18)19)9-16-13(17)8-5-10-3-6-12(15)7-4-10/h3-8,11H,2,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid?
2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid is sourced from PubChem (CID 77061171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).