methyl 3-methyl-3-(methylamino)butanoate

• ChemBase ID: 242060
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)OC)C(NC)(C)C
• Canonical SMILES: COC(=O)CC(NC)(C)C
• InChI: InChI=1S/C7H15NO2/c1-7(2,8-3)5-6(9)10-4/h8H,5H2,1-4H3
• InChIKey: NKRXMQJBFXQBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-3-(methylamino)butanoate
• IUPAC Traditional name: methyl 3-methyl-3-(methylamino)butanoate
• Synonyms: methyl 3-methyl-3-(methylamino)butanoate

Database IDs

• MDL Number: MFCD19222840
• PubChem SID: 164297970
• PubChem CID: 23348513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8369002
• LogD (pH = 7.4): -1.941247
• Log P: 0.36516333
• Molar Refractivity: 39.3035 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%