benzyl 2-cyanomorpholine-4-carboxylate

• ChemBase ID: 270948
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(C(=O)OCc2ccccc2)CC(C#N)OCC1
• Canonical SMILES: N#CC1OCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H14N2O3/c14-8-12-9-15(6-7-17-12)13(16)18-10-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
• InChIKey: QPSJIQOAWUFZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-cyanomorpholine-4-carboxylate
• IUPAC Traditional name: benzyl 2-cyanomorpholine-4-carboxylate
• Synonyms: benzyl 2-cyanomorpholine-4-carboxylate

Database IDs

• MDL Number: MFCD22392244
• PubChem SID: 164326858
• PubChem CID: 71758736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2902161
• LogD (pH = 7.4): 1.2902161
• Log P: 1.2902161
• Molar Refractivity: 64.3792 cm^3
• Polarizability: 24.954199 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%