methyl 3-amino-2,2-dimethylpropanoate

• ChemBase ID: 815673
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(C(CN)(C)C)OC
• Canonical SMILES: NCC(C(=O)OC)(C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2,4-7)5(8)9-3/h4,7H2,1-3H3
• InChIKey: YAVPDSQCYSZORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2,2-dimethylpropanoate
• IUPAC Traditional name: methyl 3-amino-2,2-dimethylpropanoate
• Synonyms: methyl 3-amino-2,2-dimethylpropanoate

Database IDs

• CAS Number: 25307-82-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6365561
• LogD (pH = 7.4): -1.5820329
• Log P: 0.33443183
• Molar Refractivity: 34.5474 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%