[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate

C18H24FNO3 — CID 118256652

IUPAC[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate
SMILESCCC(OC(=O)CCC1CCCC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-2-16(18(22)20-15-10-8-14(19)9-11-15)23-17(21)12-7-13-5-3-4-6-13/h8-11,13,16H,2-7,12H2,1H3,(H,20,22)
InChIKeySCCXIIJTESPBBW-UHFFFAOYSA-N
MW321.39 g/mol
LogP4.06
Rot. Bonds7

About [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate

[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate (PubChem CID 118256652) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate
PubChem CID118256652
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate
SMILESCCC(OC(=O)CCC1CCCC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c1-2-16(18(22)20-15-10-8-14(19)9-11-15)23-17(21)12-7-13-5-3-4-6-13/h8-11,13,16H,2-7,12H2,1H3,(H,20,22)
InChIKeySCCXIIJTESPBBW-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate?
The IUPAC name of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate (CID 118256652) is [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate is CCC(OC(=O)CCC1CCCC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate?
The InChIKey is SCCXIIJTESPBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-2-16(18(22)20-15-10-8-14(19)9-11-15)23-17(21)12-7-13-5-3-4-6-13/h8-11,13,16H,2-7,12H2,1H3,(H,20,22).
What are the key properties of [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate?
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate has a molecular weight of 321.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 118256652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).