2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid

C13H17NO5 — CID 79695508

IUPAC2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid
SMILESCOC1(OC)CN(c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)8-14(9-13)10-3-5-11(6-4-10)19-7-12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyPMDALQJBRDSDAW-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.96
Rot. Bonds6

About 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid

2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid (PubChem CID 79695508) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid
PubChem CID79695508
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid
SMILESCOC1(OC)CN(c2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO5/c1-17-13(18-2)8-14(9-13)10-3-5-11(6-4-10)19-7-12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyPMDALQJBRDSDAW-UHFFFAOYSA-N
XLogP0.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-propylazetidin-1-yl)phenoxy]acetic acid
CID 79695614
[4-(3,3-dimethoxyazetidin-1-yl)phenyl]methanol
CID 104549708
2-[4-(4-methyl-2,6-dioxopiperidin-1-yl)phenoxy]acetic acid
CID 63770817
2-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenoxy]acetic acid
CID 79874923
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
2-[4-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenoxy]acetic acid
CID 136570722
2-[4-(2-oxoimidazolidin-1-yl)phenoxy]acetic acid
CID 63771692
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
chloromethane;2-phenoxyacetic acid
CID 157255542
2-[4-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]phenoxy]acetic acid;hydrochloride
CID 19602881
2-phenoxyacetic acid;titanium
CID 174896747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid (CID 79695508) is 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid is COC1(OC)CN(c2ccc(OCC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid?
The InChIKey is PMDALQJBRDSDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-13(18-2)8-14(9-13)10-3-5-11(6-4-10)19-7-12(15)16/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid?
2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethoxyazetidin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 79695508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).