4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid

C15H16FNO4 — CID 126781414

IUPAC4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCOC(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C15H16FNO4/c1-10(11-4-2-3-5-12(11)16)8-14(18)17-6-7-21-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFKVGCFSJSMNEAE-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.54
Rot. Bonds3

About 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid

4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid (PubChem CID 126781414) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
PubChem CID126781414
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCOC(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C15H16FNO4/c1-10(11-4-2-3-5-12(11)16)8-14(18)17-6-7-21-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)
InChIKeyFKVGCFSJSMNEAE-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
CID 126794392
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-3-carboxylic acid
CID 126790389
3-(2-fluorophenyl)-1-piperazin-1-ylbut-2-en-1-one
CID 126781789
3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 126775432
(E)-3-(2-fluorophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one;hydrochloride
CID 132965539
(2R)-4-[2-(2,6-difluorophenyl)acetyl]morpholine-2-carboxylic acid
CID 124517322
(2S)-4-[(2S)-3-(2-fluorophenyl)-2-methylpropanoyl]morpholine-2-carboxylic acid
CID 124688847
2-[4-[3-[2-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
CID 126771960
4-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239314
4-acetylmorpholine-2-carboxylic acid
CID 20598078
(E)-3-(2-fluorophenyl)but-2-enoic acid
CID 28791499

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid (CID 126781414) is 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid is CC(=CC(=O)N1CCOC(C(=O)O)C1)c1ccccc1F.
What is the InChIKey of 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid?
The InChIKey is FKVGCFSJSMNEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-10(11-4-2-3-5-12(11)16)8-14(18)17-6-7-21-13(9-17)15(19)20/h2-5,8,13H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid?
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 126781414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).