4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid

C18H24FNO4 — CID 59577080

IUPAC4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-8-9-20(11-13)16(21)6-7-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyYHTJLMFEDZFTKI-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.97
Rot. Bonds5

About 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 59577080) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID59577080
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-8-9-20(11-13)16(21)6-7-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyYHTJLMFEDZFTKI-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 59577080) is 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is YHTJLMFEDZFTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-8-9-20(11-13)16(21)6-7-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 337.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59577080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).