4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid

C16H20FNO4 — CID 119128032

IUPAC4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C16H20FNO4/c17-13-5-3-12(4-6-13)16(7-10-22-11-8-16)15(21)18-9-1-2-14(19)20/h3-6H,1-2,7-11H2,(H,18,21)(H,19,20)
InChIKeyGTTDFBDBOQCOLH-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.85
Rot. Bonds6

About 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid

4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid (PubChem CID 119128032) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
PubChem CID119128032
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C16H20FNO4/c17-13-5-3-12(4-6-13)16(7-10-22-11-8-16)15(21)18-9-1-2-14(19)20/h3-6H,1-2,7-11H2,(H,18,21)(H,19,20)
InChIKeyGTTDFBDBOQCOLH-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-methylphenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119352741
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
CID 119547579
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
2-chloro-1-[4-(4-fluorophenyl)oxan-4-yl]ethanone
CID 20628028
4-(4-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]oxane-4-carboxamide
CID 56913916
4-(4-fluorophenyl)-N-(3-indazol-1-ylpropyl)oxane-4-carboxamide
CID 91959194
2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119233889
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
4-(4-fluorophenyl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]oxane-4-carboxamide
CID 94674202
1-(4-fluorophenyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58842299
4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
CID 55996291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid (CID 119128032) is 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid?
The InChIKey is GTTDFBDBOQCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c17-13-5-3-12(4-6-13)16(7-10-22-11-8-16)15(21)18-9-1-2-14(19)20/h3-6H,1-2,7-11H2,(H,18,21)(H,19,20).
What are the key properties of 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid?
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid has a molecular weight of 309.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119128032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).