1-(2-methylphenyl)azetidine-2-carboxylate

C11H12NO2- — CID 170453397

IUPAC1-(2-methylphenyl)azetidine-2-carboxylate
SMILESCc1ccccc1N1CCC1C(=O)[O-]
InChIInChI=1S/C11H13NO2/c1-8-4-2-3-5-9(8)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyOCEQIERCDMRGPP-UHFFFAOYSA-M
MW190.22 g/mol
LogP0.32
Rot. Bonds2

About 1-(2-methylphenyl)azetidine-2-carboxylate

1-(2-methylphenyl)azetidine-2-carboxylate (PubChem CID 170453397) has the molecular formula C11H12NO2- and a molecular weight of 190.22 g/mol. Its IUPAC name is 1-(2-methylphenyl)azetidine-2-carboxylate.

Molecular Properties

Compound Name1-(2-methylphenyl)azetidine-2-carboxylate
PubChem CID170453397
Molecular FormulaC11H12NO2-
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name1-(2-methylphenyl)azetidine-2-carboxylate
SMILESCc1ccccc1N1CCC1C(=O)[O-]
InChIInChI=1S/C11H13NO2/c1-8-4-2-3-5-9(8)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyOCEQIERCDMRGPP-UHFFFAOYSA-M
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-methylphenyl)azetidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)azetidine-2-carboxylate?
The IUPAC name of 1-(2-methylphenyl)azetidine-2-carboxylate (CID 170453397) is 1-(2-methylphenyl)azetidine-2-carboxylate.
What is the SMILES notation for 1-(2-methylphenyl)azetidine-2-carboxylate?
The canonical SMILES for 1-(2-methylphenyl)azetidine-2-carboxylate is Cc1ccccc1N1CCC1C(=O)[O-].
What is the InChIKey of 1-(2-methylphenyl)azetidine-2-carboxylate?
The InChIKey is OCEQIERCDMRGPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO2/c1-8-4-2-3-5-9(8)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/p-1.
What are the key properties of 1-(2-methylphenyl)azetidine-2-carboxylate?
1-(2-methylphenyl)azetidine-2-carboxylate has a molecular weight of 190.22 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)azetidine-2-carboxylate is sourced from PubChem (CID 170453397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).