2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid

C13H17NO4 — CID 79695202

IUPAC2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid
SMILESCOC1(OC)CN(c2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(11(9)12(15)16)14-7-13(8-14,17-2)18-3/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyZTELOKOTNNKXGK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.50
Rot. Bonds4

About 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid

2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid (PubChem CID 79695202) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid
PubChem CID79695202
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid
SMILESCOC1(OC)CN(c2cccc(C)c2C(=O)O)C1
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(11(9)12(15)16)14-7-13(8-14,17-2)18-3/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyZTELOKOTNNKXGK-UHFFFAOYSA-N
XLogP1.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
2-methyl-6-(2-methylazetidin-1-yl)benzoic acid
CID 79695201
5-amino-2-(3,3-dimethoxyazetidin-1-yl)benzoic acid
CID 79688545
2-(4,5-dihydroimidazol-1-yl)-6-methylbenzoic acid
CID 67903944
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
CID 107393359
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methylbenzoic acid
CID 104962826
2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
CID 79694153
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168702711
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168685006
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-fluoro-6-methylbenzoic acid
CID 13478132

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid?
The IUPAC name of 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid (CID 79695202) is 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid?
The canonical SMILES for 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid is COC1(OC)CN(c2cccc(C)c2C(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid?
The InChIKey is ZTELOKOTNNKXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-4-6-10(11(9)12(15)16)14-7-13(8-14,17-2)18-3/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid?
2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxyazetidin-1-yl)-6-methylbenzoic acid is sourced from PubChem (CID 79695202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).