2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid

C16H23NO3 — CID 102660032

IUPAC2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(C(C)N2CC(C)(OCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-6-14(12(2)7-11)13(3)17-9-16(4,10-17)20-8-15(18)19/h5-7,13H,8-10H2,1-4H3,(H,18,19)
InChIKeyWJNXFFNHMIGQCH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102660032) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102660032
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(C(C)N2CC(C)(OCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-6-14(12(2)7-11)13(3)17-9-16(4,10-17)20-8-15(18)19/h5-7,13H,8-10H2,1-4H3,(H,18,19)
InChIKeyWJNXFFNHMIGQCH-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069876
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080641
2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
CID 82980851
1-[4-[1-(2,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-(4-hydroxyphenoxy)propan-1-one
CID 4740578
2-[1-(2-methoxypropyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659454
2-[1-[1-(2-methylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069636
2-[3-methyl-1-(6-propan-2-yloxypyrimidin-4-yl)azetidin-3-yl]oxyacetic acid
CID 102658023
N-(cyclopropylmethyl)-1-[1-(2,4-dimethylphenyl)ethyl]piperidin-4-amine
CID 115306890
5-[4-[1-(2,4-dimethylphenyl)ethyl]piperazin-1-yl]-5-oxopentanehydrazide
CID 4740571
2-[1-(4-bromobenzoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657591

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102660032) is 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid is Cc1ccc(C(C)N2CC(C)(OCC(=O)O)C2)c(C)c1.
What is the InChIKey of 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is WJNXFFNHMIGQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-6-14(12(2)7-11)13(3)17-9-16(4,10-17)20-8-15(18)19/h5-7,13H,8-10H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,4-dimethylphenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102660032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).