tert-butyl 3-amino-2-methylpropanoate

• ChemBase ID: 29688
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(OC(C)(C)C)C(CN)C
• Canonical SMILES: NCC(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H17NO2/c1-6(5-9)7(10)11-8(2,3)4/h6H,5,9H2,1-4H3
• InChIKey: ZCDAFFAFDGDAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 3-amino-2-methylpropanoate
• Synonyms: [R,S]-tert-Butyl 3-amino-2-methylpropionate

Database IDs

• MDL Number: MFCD10688272
• PubChem SID: 160992995
• PubChem CID: 14557403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1333005
• LogD (pH = 7.4): -1.048975
• Log P: 0.83237714
• Molar Refractivity: 43.852 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false