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

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Related Compounds

(2S)-1-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 171323293
methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
CID 107802149
2-methyl-6-(2-methylazetidin-1-yl)benzoic acid
CID 79695201
(2S)-1,2-dimethyl-3-(2-methylphenyl)imidazolidine
CID 121449628
N-cycloheptyl-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6469730
N-methyl-1-[2-methyl-1-(2-methylphenyl)pyrrolidin-3-yl]methanamine
CID 117022670
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
4-(3-methyl-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 114041458
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
5-cyclohexyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 82361439
potassium 4-hydroxy-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 167831559

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).