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

C18H25NO4 — CID 59577046

IUPAC4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(OC2CN(C(=O)CCC(=O)O)C2)c(C(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-12-5-6-15(14(9-12)18(2,3)4)23-13-10-19(11-13)16(20)7-8-17(21)22/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)
InChIKeyDGFPDNXQJDVPAR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.75
Rot. Bonds5

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

4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid (PubChem CID 59577046) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
PubChem CID59577046
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(OC2CN(C(=O)CCC(=O)O)C2)c(C(C)(C)C)c1
InChIInChI=1S/C18H25NO4/c1-12-5-6-15(14(9-12)18(2,3)4)23-13-10-19(11-13)16(20)7-8-17(21)22/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22)
InChIKeyDGFPDNXQJDVPAR-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39306106
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501
3-(2-tert-butyl-4-methylphenoxy)-N-methylcyclobutan-1-amine
CID 66357148
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547
4-(2-tert-butyl-4-methylphenoxy)piperidine;hydrochloride
CID 56830922
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
CID 9157836
ethyl 2-[3-(2-tert-butylphenoxy)azetidin-1-yl]-2-oxoacetate
CID 59577194
4-amino-4-(2-cyclobutyloxy-5-methylphenyl)butanoic acid
CID 117412986
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid (CID 59577046) is 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid is Cc1ccc(OC2CN(C(=O)CCC(=O)O)C2)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
The InChIKey is DGFPDNXQJDVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-5-6-15(14(9-12)18(2,3)4)23-13-10-19(11-13)16(20)7-8-17(21)22/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,22).
What are the key properties of 4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid?
4-[3-(2-tert-butyl-4-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.75, 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-methylphenoxy)azetidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59577046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).