2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid

C16H18FNO4 — CID 126794392

IUPAC2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
SMILESCC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1F
InChIInChI=1S/C16H18FNO4/c1-11(13-4-2-3-5-14(13)17)8-15(19)18-6-7-22-12(10-18)9-16(20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyAIQBXQCXSJSAJN-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.93
Rot. Bonds4

About 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid

2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid (PubChem CID 126794392) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
PubChem CID126794392
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid
SMILESCC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1F
InChIInChI=1S/C16H18FNO4/c1-11(13-4-2-3-5-14(13)17)8-15(19)18-6-7-22-12(10-18)9-16(20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyAIQBXQCXSJSAJN-UHFFFAOYSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.93
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-(trifluoromethyl)phenyl]but-2-enoyl]morpholin-2-yl]acetic acid
CID 126771960
4-[3-(2-fluorophenyl)but-2-enoyl]morpholine-2-carboxylic acid
CID 126781414
2-[4-(2-ethoxy-3-fluorobenzoyl)morpholin-2-yl]acetic acid
CID 119247688
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
2-[(2R)-4-[(3R)-3-(2-fluorophenyl)butanoyl]morpholin-2-yl]acetic acid
CID 124692942
2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 66420759
2-[4-[3-(2-chlorophenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 77133316
2-[(2S)-4-[2-(2,3-difluorophenyl)acetyl]morpholin-2-yl]acetic acid
CID 124517152
2-[4-(2-fluoro-6-methoxybenzoyl)morpholin-2-yl]acetic acid
CID 66435743
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
2-[(2S)-4-[1-(2-fluorophenyl)pyrazole-3-carbonyl]morpholin-2-yl]acetic acid
CID 129415546

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid (CID 126794392) is 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid is CC(=CC(=O)N1CCOC(CC(=O)O)C1)c1ccccc1F.
What is the InChIKey of 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid?
The InChIKey is AIQBXQCXSJSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-11(13-4-2-3-5-14(13)17)8-15(19)18-6-7-22-12(10-18)9-16(20)21/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid?
2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid has a molecular weight of 307.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-fluorophenyl)but-2-enoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 126794392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).