2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid

C15H21NO5 — CID 102659999

IUPAC2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(C(C)N2CC(C)(OCC(=O)O)C2)ccc1O
InChIInChI=1S/C15H21NO5/c1-10(11-4-5-12(17)13(6-11)20-3)16-8-15(2,9-16)21-7-14(18)19/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyWUAQLEOGGQNRPA-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.64
Rot. Bonds6

About 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659999) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659999
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(C(C)N2CC(C)(OCC(=O)O)C2)ccc1O
InChIInChI=1S/C15H21NO5/c1-10(11-4-5-12(17)13(6-11)20-3)16-8-15(2,9-16)21-7-14(18)19/h4-6,10,17H,7-9H2,1-3H3,(H,18,19)
InChIKeyWUAQLEOGGQNRPA-UHFFFAOYSA-N
XLogP1.64
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659999) is 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid is COc1cc(C(C)N2CC(C)(OCC(=O)O)C2)ccc1O.
What is the InChIKey of 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is WUAQLEOGGQNRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(11-4-5-12(17)13(6-11)20-3)16-8-15(2,9-16)21-7-14(18)19/h4-6,10,17H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 295.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).