tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate

• ChemBase ID: 804394
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: N(C(=O)OC(C)(C)C)CC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C10H21NO3/c1-9(2,3)14-8(13)11-6-10(4,5)7-12/h12H,6-7H2,1-5H3,(H,11,13)
• InChIKey: BHIGZYWRVWZUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
• Synonyms: TERT-BUTYL 3-HYDROXY-2,2-DIMETHYLPROPYLCARBAMATE

Database IDs

• CAS Number: 184357-44-6

CALCULATED PROPERTIES

• Acid pKa: 14.973624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2081714
• LogD (pH = 7.4): 1.2081714
• Log P: 1.2081714
• Molar Refractivity: 54.7088 cm^3
• Polarizability: 21.69024 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%