2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid

C16H20ClNO4 — CID 25262259

IUPAC2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCC1CN(C(=O)C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)12-6-11(17)4-5-13(12)22-9-10-7-18(8-10)14(19)15(20)21/h4-6,10H,7-9H2,1-3H3,(H,20,21)
InChIKeyHSZKIGUXCRPTEG-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.56
Rot. Bonds3

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

2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid (PubChem CID 25262259) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid
PubChem CID25262259
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1cc(Cl)ccc1OCC1CN(C(=O)C(=O)O)C1
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)12-6-11(17)4-5-13(12)22-9-10-7-18(8-10)14(19)15(20)21/h4-6,10H,7-9H2,1-3H3,(H,20,21)
InChIKeyHSZKIGUXCRPTEG-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid (CID 25262259) is 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid is CC(C)(C)c1cc(Cl)ccc1OCC1CN(C(=O)C(=O)O)C1.
What is the InChIKey of 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid?
The InChIKey is HSZKIGUXCRPTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)12-6-11(17)4-5-13(12)22-9-10-7-18(8-10)14(19)15(20)21/h4-6,10H,7-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid?
2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid has a molecular weight of 325.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-tert-butyl-4-chlorophenoxy)methyl]azetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 25262259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).