tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)carbamate

• ChemBase ID: 118839
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C(=O)(NC(CC1CCC1)CO)OC(C)(C)C
• Canonical SMILES: OCC(NC(=O)OC(C)(C)C)CC1CCC1
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10(8-14)7-9-5-4-6-9/h9-10,14H,4-8H2,1-3H3,(H,13,15)
• InChIKey: YAYOAQZEBASQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)carbamate
• Synonyms: tert-butyl [2-cyclobutyl-1-(hydroxymethyl)ethyl]carbamate

Database IDs

• CAS Number: 816429-99-9
• MDL Number: MFCD14584910
• PubChem SID: 162098697
• PubChem CID: 11458859

CALCULATED PROPERTIES

• Acid pKa: 14.491528
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8280644
• LogD (pH = 7.4): 1.8280644
• Log P: 1.8280644
• Molar Refractivity: 61.9753 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.169

Product Information

• Purity: 95+%