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

C17H22FNO4 — CID 25262105

IUPAC3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)CC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-6-12(18)4-5-14(13)23-10-11-8-19(9-11)15(20)7-16(21)22/h4-6,11H,7-10H2,1-3H3,(H,21,22)
InChIKeyPFEZDLVKOIISTQ-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.44
Rot. Bonds5

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

3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid (PubChem CID 25262105) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid
PubChem CID25262105
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)CC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-6-12(18)4-5-14(13)23-10-11-8-19(9-11)15(20)7-16(21)22/h4-6,11H,7-10H2,1-3H3,(H,21,22)
InChIKeyPFEZDLVKOIISTQ-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid (CID 25262105) is 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid is CC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)CC(=O)O)C1.
What is the InChIKey of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid?
The InChIKey is PFEZDLVKOIISTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)13-6-12(18)4-5-14(13)23-10-11-8-19(9-11)15(20)7-16(21)22/h4-6,11H,7-10H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid?
3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 25262105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).