tert-butyl N-(adamantan-1-yl)carbamate

• ChemBase ID: 162460
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: C12CC3CC(C1)(CC(C2)C3)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)OC(C)(C)C
• InChI: InChI=1S/C15H25NO2/c1-14(2,3)18-13(17)16-15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3,(H,16,17)
• InChIKey: LSVGBVIPHLXQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(adamantan-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(adamantan-1-yl)carbamate
• Synonyms: N-t-Butoxycarbonyl-1-adamantylamine; N-t-Boc-1-aminoadamantane; Tricyclo[3.3.1.13,7]dec-1-ylcarbamic Acid 1,1-Dimethylethyl Ester; N-t-Boc-1-adamantylamine

Database IDs

• CAS Number: 151476-40-3
• PubChem SID: 162256595
• PubChem CID: 4234802

CALCULATED PROPERTIES

• Acid pKa: 14.885754
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.958045
• LogD (pH = 7.4): 2.958045
• Log P: 2.958045
• Molar Refractivity: 70.4086 cm^3
• Polarizability: 28.071142 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B600250

Intermediate for the preparation of Amantadine.