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

C15H18N2O4 — CID 106792610

IUPAC2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(CN2CC(C)(OCC(=O)O)C2)ccc1C#N
InChIInChI=1S/C15H18N2O4/c1-15(21-8-14(18)19)9-17(10-15)7-11-3-4-12(6-16)13(5-11)20-2/h3-5H,7-10H2,1-2H3,(H,18,19)
InChIKeyXUMHJBUPIAEUJV-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.24
Rot. Bonds6

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

2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 106792610) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID106792610
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCOc1cc(CN2CC(C)(OCC(=O)O)C2)ccc1C#N
InChIInChI=1S/C15H18N2O4/c1-15(21-8-14(18)19)9-17(10-15)7-11-3-4-12(6-16)13(5-11)20-2/h3-5H,7-10H2,1-2H3,(H,18,19)
InChIKeyXUMHJBUPIAEUJV-UHFFFAOYSA-N
XLogP1.24
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 107392633
2-[1-[(4-chlorophenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659248
2-[3-methyl-1-(naphthalen-2-ylmethyl)azetidin-3-yl]oxyacetic acid
CID 102659870
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-methoxybenzonitrile
CID 106788312
2-[1-[(5-chloro-2-hydroxy-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659926
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 106792610) is 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is COc1cc(CN2CC(C)(OCC(=O)O)C2)ccc1C#N.
What is the InChIKey of 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is XUMHJBUPIAEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(21-8-14(18)19)9-17(10-15)7-11-3-4-12(6-16)13(5-11)20-2/h3-5H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 290.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 106792610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).