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

C16H21NO4 — CID 59577090

IUPAC3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)CC(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)12-6-4-5-7-13(12)21-11-9-17(10-11)14(18)8-15(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKeyVZDYQTRPYQHMNA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds4

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

3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid (PubChem CID 59577090) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid
PubChem CID59577090
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)CC(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)12-6-4-5-7-13(12)21-11-9-17(10-11)14(18)8-15(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20)
InChIKeyVZDYQTRPYQHMNA-UHFFFAOYSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
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-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid (CID 59577090) is 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid is CC(C)(C)c1ccccc1OC1CN(C(=O)CC(=O)O)C1.
What is the InChIKey of 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid?
The InChIKey is VZDYQTRPYQHMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)12-6-4-5-7-13(12)21-11-9-17(10-11)14(18)8-15(19)20/h4-7,11H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid?
3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-tert-butylphenoxy)azetidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 59577090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).