4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid

C14H16FNO4 — CID 4893195

IUPAC4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)
InChIKeyRCUGEKXAARDIMT-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid

4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid (PubChem CID 4893195) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid
PubChem CID4893195
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid
SMILESO=C(O)CC(C(=O)Nc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18)
InChIKeyRCUGEKXAARDIMT-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The IUPAC name of 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid (CID 4893195) is 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid is O=C(O)CC(C(=O)Nc1ccc(F)cc1)C1CCCO1.
What is the InChIKey of 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
The InChIKey is RCUGEKXAARDIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-9-3-5-10(6-4-9)16-14(19)11(8-13(17)18)12-2-1-7-20-12/h3-6,11-12H,1-2,7-8H2,(H,16,19)(H,17,18).
What are the key properties of 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid?
4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid has a molecular weight of 281.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-4-oxo-3-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 4893195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).