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

C17H23NO4 — CID 25242543

IUPAC4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)13-6-4-5-7-14(13)22-12-10-18(11-12)15(19)8-9-16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)
InChIKeyPSHYFYJKCNFREU-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.44
Rot. Bonds5

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

4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid (PubChem CID 25242543) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
PubChem CID25242543
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)CCC(=O)O)C1
InChIInChI=1S/C17H23NO4/c1-17(2,3)13-6-4-5-7-14(13)22-12-10-18(11-12)15(19)8-9-16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21)
InChIKeyPSHYFYJKCNFREU-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.44
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-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid (CID 25242543) is 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid is CC(C)(C)c1ccccc1OC1CN(C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PSHYFYJKCNFREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)13-6-4-5-7-14(13)22-12-10-18(11-12)15(19)8-9-16(20)21/h4-7,12H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid has a molecular weight of 305.37 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 4-[3-(2-tert-butylphenoxy)azetidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 25242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).