1-benzyl 3-methyl azetidine-1,3-dicarboxylate

• ChemBase ID: 288053
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: O=C(N1CC(C(=O)OC)C1)OCc1ccccc1
• Canonical SMILES: COC(=O)C1CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO4/c1-17-12(15)11-7-14(8-11)13(16)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• InChIKey: VMBHUIMZBSWWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl azetidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl azetidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-methyl azetidine-1,3-dicarboxylate

Database IDs

• CAS Number: 757239-60-4
• MDL Number: MFCD11110708
• PubChem SID: 180673584
• PubChem CID: 45072502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4025104
• LogD (pH = 7.4): 1.4025104
• Log P: 1.4025104
• Molar Refractivity: 64.1365 cm^3
• Polarizability: 25.19089 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%