ethyl 3-(cyclopropylamino)-2-methylpropanoate

• ChemBase ID: 241396
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C(CNC1CC1)C)OCC
• Canonical SMILES: CCOC(=O)C(CNC1CC1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)7(2)6-10-8-4-5-8/h7-8,10H,3-6H2,1-2H3
• InChIKey: GQPJTQFHFDIHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(cyclopropylamino)-2-methylpropanoate
• IUPAC Traditional name: ethyl 3-(cyclopropylamino)-2-methylpropanoate
• Synonyms: ethyl 3-(cyclopropylamino)-2-methylpropanoate

Database IDs

• MDL Number: MFCD16087398
• PubChem SID: 164297306
• PubChem CID: 61717320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1372402
• LogD (pH = 7.4): -1.0301592
• Log P: 1.0333704
• Molar Refractivity: 46.7808 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%