tert-butyl N-[1-(aminooxy)propan-2-yl]carbamate

• ChemBase ID: 244492
• Molecular Formular: C8H18N2O3
• Molecular Mass: 190.24012
• Monoisotopic Mass: 190.13174245
• SMILES: C(=O)(NC(CON)C)OC(C)(C)C
• Canonical SMILES: NOCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H18N2O3/c1-6(5-12-9)10-7(11)13-8(2,3)4/h6H,5,9H2,1-4H3,(H,10,11)
• InChIKey: SWALAYUOXONVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(aminooxy)propan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(aminooxy)propan-2-yl]carbamate
• Synonyms: tert-butyl N-[1-(aminooxy)propan-2-yl]carbamate

Database IDs

• MDL Number: MFCD11935193
• PubChem SID: 164300402
• PubChem CID: 71683694

CALCULATED PROPERTIES

• Acid pKa: 14.555831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.736121
• LogD (pH = 7.4): 0.7489864
• Log P: 0.74915296
• Molar Refractivity: 49.5726 cm^3
• Polarizability: 19.625498 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.608

Product Information

• Purity: 95%