methyl 3-amino-3-methylpentanoate

• ChemBase ID: 286282
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(=O)OC)C(N)(CC)C
• Canonical SMILES: COC(=O)CC(CC)(N)C
• InChI: InChI=1S/C7H15NO2/c1-4-7(2,8)5-6(9)10-3/h4-5,8H2,1-3H3
• InChIKey: ZQKIEOBCNUGBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-methylpentanoate
• IUPAC Traditional name: methyl 3-amino-3-methylpentanoate
• Synonyms: methyl 3-amino-3-methylpentanoate

Database IDs

• MDL Number: MFCD21602760
• PubChem SID: 180671813
• PubChem CID: 72113114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5542512
• LogD (pH = 7.4): -1.8417182
• Log P: 0.45510533
• Molar Refractivity: 39.0529 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%