2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid

C13H15NO4 — CID 61379862

IUPAC2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(=O)N2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-9-3-4-11(10(7-9)13(16)17)18-8-12(15)14-5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUZUPAMUAYQQNEB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.30
Rot. Bonds4

About 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid

2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid (PubChem CID 61379862) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
PubChem CID61379862
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
SMILESCc1ccc(OCC(=O)N2CCC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-9-3-4-11(10(7-9)13(16)17)18-8-12(15)14-5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyUZUPAMUAYQQNEB-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 45304075
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
5-iodo-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45306729
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
5-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzenesulfonyl chloride
CID 82911716
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-methylbenzoic acid
CID 61488849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid (CID 61379862) is 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid is Cc1ccc(OCC(=O)N2CCC2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid?
The InChIKey is UZUPAMUAYQQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-3-4-11(10(7-9)13(16)17)18-8-12(15)14-5-2-6-14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid?
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid is sourced from PubChem (CID 61379862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).