2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid

C14H16ClNO4 — CID 64603730

IUPAC2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid
SMILESCc1cc(OCC(=O)N2CC(CC(=O)O)C2)ccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-9-4-11(2-3-12(9)15)20-8-13(17)16-6-10(7-16)5-14(18)19/h2-4,10H,5-8H2,1H3,(H,18,19)
InChIKeyKVQXASYICOHBAX-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.96
Rot. Bonds5

About 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid

2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid (PubChem CID 64603730) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid
PubChem CID64603730
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid
SMILESCc1cc(OCC(=O)N2CC(CC(=O)O)C2)ccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-9-4-11(2-3-12(9)15)20-8-13(17)16-6-10(7-16)5-14(18)19/h2-4,10H,5-8H2,1H3,(H,18,19)
InChIKeyKVQXASYICOHBAX-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-[1-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]azetidin-3-yl]acetic acid
CID 64603184
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572237
1-[(3aR,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 155802957
2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid (CID 64603730) is 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid is Cc1cc(OCC(=O)N2CC(CC(=O)O)C2)ccc1Cl.
What is the InChIKey of 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid?
The InChIKey is KVQXASYICOHBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-4-11(2-3-12(9)15)20-8-13(17)16-6-10(7-16)5-14(18)19/h2-4,10H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid?
2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid has a molecular weight of 297.74 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chloro-3-methylphenoxy)acetyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).