methyl 2-[(2-cyanoethyl)(cyclopropyl)amino]acetate

• ChemBase ID: 263263
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C1(CC1)N(CC(=O)OC)CCC#N
• Canonical SMILES: N#CCCN(C1CC1)CC(=O)OC
• InChI: InChI=1S/C9H14N2O2/c1-13-9(12)7-11(6-2-5-10)8-3-4-8/h8H,2-4,6-7H2,1H3
• InChIKey: XKDQGBTWLJTZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-cyanoethyl)(cyclopropyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2-cyanoethyl)(cyclopropyl)amino]acetate
• Synonyms: methyl 2-[(2-cyanoethyl)(cyclopropyl)amino]acetate

Database IDs

• MDL Number: MFCD13196021
• PubChem SID: 164319173
• PubChem CID: 45792281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.016780756
• LogD (pH = 7.4): 0.05208706
• Log P: 0.052556276
• Molar Refractivity: 47.8163 cm^3
• Polarizability: 18.739443 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%