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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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).