2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H16ClNO3 — CID 102659248

IUPAC2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO3/c1-13(18-7-12(16)17)8-15(9-13)6-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyCVXWOEPHWNWUIL-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.02
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659248) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659248
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO3/c1-13(18-7-12(16)17)8-15(9-13)6-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyCVXWOEPHWNWUIL-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-methyl-1-(naphthalen-2-ylmethyl)azetidin-3-yl]oxyacetic acid
CID 102659870
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610
2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659926
2-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659782
2-[3-methyl-1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]azetidin-3-yl]oxyacetic acid
CID 102660117
2-[1-(1-benzothiophen-3-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659440
2-[3-methyl-1-[(2-methyltetrazol-5-yl)methyl]azetidin-3-yl]oxyacetic acid
CID 107045066
2-[1-[2-(4-hydroxyphenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657616
2-[1-[(3-ethylimidazol-4-yl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659372
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658262
2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 107628223

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102659248) is 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is CVXWOEPHWNWUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(18-7-12(16)17)8-15(9-13)6-10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).