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

C17H20FNO4 — CID 126775673

IUPAC2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESCC(=CC(=O)N(CC(=O)O)C1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C17H20FNO4/c1-12(13-3-2-4-14(18)10-13)9-16(20)19(11-17(21)22)15-5-7-23-8-6-15/h2-4,9-10,15H,5-8,11H2,1H3,(H,21,22)
InChIKeyRVTUGQJXNPJZEC-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.32
Rot. Bonds5

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

2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid (PubChem CID 126775673) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
PubChem CID126775673
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESCC(=CC(=O)N(CC(=O)O)C1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C17H20FNO4/c1-12(13-3-2-4-14(18)10-13)9-16(20)19(11-17(21)22)15-5-7-23-8-6-15/h2-4,9-10,15H,5-8,11H2,1H3,(H,21,22)
InChIKeyRVTUGQJXNPJZEC-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.32
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

(Z)-3-(3-fluorophenyl)-N-piperidin-4-yl-N-propylbut-2-enamide;hydrochloride
CID 102560206
2-[[4-(3-fluorophenoxy)benzoyl]-(oxan-4-yl)amino]acetic acid
CID 119211384
3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
CID 126768687
2-[[2-(2,5-difluorophenyl)acetyl]-(oxan-4-yl)amino]acetic acid
CID 119211258
(Z)-3-(3-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylbut-2-enamide
CID 109400129
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853
2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126772951
2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126778630
2-[[(2R)-2-(2-chloro-4-fluorophenoxy)propanoyl]-(oxan-4-yl)amino]acetic acid
CID 125152341
2-[(4-fluoro-1H-indole-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211215
3-[[2-(3-fluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212400
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997006

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid (CID 126775673) is 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid is CC(=CC(=O)N(CC(=O)O)C1CCOCC1)c1cccc(F)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid?
The InChIKey is RVTUGQJXNPJZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-12(13-3-2-4-14(18)10-13)9-16(20)19(11-17(21)22)15-5-7-23-8-6-15/h2-4,9-10,15H,5-8,11H2,1H3,(H,21,22).
What are the key properties of 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid?
2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid has a molecular weight of 321.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 126775673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).