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

C17H22FNO4 — CID 59577023

IUPAC4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-9-19(10-12)15(20)6-7-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyMFLYJCRJWVKULI-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.58
Rot. Bonds5

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

4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid (PubChem CID 59577023) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid
PubChem CID59577023
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-9-19(10-12)15(20)6-7-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyMFLYJCRJWVKULI-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.58
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)azetidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid (CID 59577023) is 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid is CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The InChIKey is MFLYJCRJWVKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-9-19(10-12)15(20)6-7-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid?
4-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.58, 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)azetidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59577023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).