2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid

C13H14N2O3 — CID 81300146

IUPAC2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
SMILESCOc1ccc(C#N)c(N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H14N2O3/c1-18-11-3-2-10(6-14)12(5-11)15-7-9(8-15)4-13(16)17/h2-3,5,9H,4,7-8H2,1H3,(H,16,17)
InChIKeyPGLLRXQWNFEOOC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.48
Rot. Bonds4

About 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid

2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid (PubChem CID 81300146) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
PubChem CID81300146
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
SMILESCOc1ccc(C#N)c(N2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H14N2O3/c1-18-11-3-2-10(6-14)12(5-11)15-7-9(8-15)4-13(16)17/h2-3,5,9H,4,7-8H2,1H3,(H,16,17)
InChIKeyPGLLRXQWNFEOOC-UHFFFAOYSA-N
XLogP1.48
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-cyanophenyl)azetidin-3-yl]acetic acid
CID 64617866
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704
3-[4-(2-cyano-5-methoxyphenyl)piperazin-1-yl]propanoic acid
CID 81296330
2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
CID 81305851
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
2-[4-(2-cyano-5-methoxyphenyl)-1,4-diazepan-1-yl]acetic acid
CID 81296549
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
ethyl 1-(2-cyano-5-methoxyphenyl)piperidine-3-carboxylate
CID 81296564
2-(3-hydroxypiperidin-1-yl)-4-methoxybenzonitrile
CID 81299499
4-(2-cyano-5-methoxyphenyl)thiomorpholine-3-carboxylic acid
CID 82900939
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid (CID 81300146) is 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid is COc1ccc(C#N)c(N2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid?
The InChIKey is PGLLRXQWNFEOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-11-3-2-10(6-14)12(5-11)15-7-9(8-15)4-13(16)17/h2-3,5,9H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid?
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 81300146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).