2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid

C13H17NO3 — CID 65069827

IUPAC2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid
SMILESCC(c1ccccc1O)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9(11-4-2-3-5-12(11)15)14-7-10(8-14)6-13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)
InChIKeyOFEPDJFYAOGBPI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.86
Rot. Bonds4

About 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid

2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid (PubChem CID 65069827) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid
PubChem CID65069827
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid
SMILESCC(c1ccccc1O)N1CC(CC(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9(11-4-2-3-5-12(11)15)14-7-10(8-14)6-13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)
InChIKeyOFEPDJFYAOGBPI-UHFFFAOYSA-N
XLogP1.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid (CID 65069827) is 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid is CC(c1ccccc1O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid?
The InChIKey is OFEPDJFYAOGBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(11-4-2-3-5-12(11)15)14-7-10(8-14)6-13(16)17/h2-5,9-10,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid?
2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-hydroxyphenyl)ethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 65069827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).