ethyl 2-[(2-cyanoethyl)(cyclopentyl)amino]acetate

• ChemBase ID: 266383
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: N#CCCN(CC(=O)OCC)C1CCCC1
• Canonical SMILES: CCOC(=O)CN(C1CCCC1)CCC#N
• InChI: InChI=1S/C12H20N2O2/c1-2-16-12(15)10-14(9-5-8-13)11-6-3-4-7-11/h11H,2-7,9-10H2,1H3
• InChIKey: YTSDLLBBIHAWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-cyanoethyl)(cyclopentyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-cyanoethyl)(cyclopentyl)amino]acetate
• Synonyms: ethyl 2-[(2-cyanoethyl)(cyclopentyl)amino]acetate

Database IDs

• MDL Number: MFCD15209658
• PubChem SID: 164322293
• PubChem CID: 47002684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0633489
• LogD (pH = 7.4): 1.2945899
• Log P: 1.2985016
• Molar Refractivity: 61.7669 cm^3
• Polarizability: 24.244566 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%