tert-butyl 3-amino-2,2-dimethylpropanoate hydrochloride

• ChemBase ID: 249133
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(C(CN)(C)C)OC(C)(C)C.Cl
• Canonical SMILES: NCC(C(=O)OC(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-8(2,3)12-7(11)9(4,5)6-10;/h6,10H2,1-5H3;1H
• InChIKey: CESPIJUIAWFJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-2,2-dimethylpropanoate hydrochloride
• IUPAC Traditional name: tert-butyl 3-amino-2,2-dimethylpropanoate hydrochloride
• Synonyms: tert-butyl 3-amino-2,2-dimethylpropanoate hydrochloride

Database IDs

• PubChem SID: 164305043
• PubChem CID: 71758676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5825942
• LogD (pH = 7.4): -0.52805763
• Log P: 1.3883915
• Molar Refractivity: 48.353 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%