tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate

• ChemBase ID: 282143
• Molecular Formular: C13H20F3NO3
• Molecular Mass: 295.2980096
• Monoisotopic Mass: 295.13952817
• SMILES: C1(C(F)(F)F)(CC2(C1)CC(NC(=O)OC(C)(C)C)C2)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2(C1)CC(C2)(O)C(F)(F)F
• InChI: InChI=1S/C13H20F3NO3/c1-10(2,3)20-9(18)17-8-4-11(5-8)6-12(19,7-11)13(14,15)16/h8,19H,4-7H2,1-3H3,(H,17,18)
• InChIKey: YLHJTGOOTSFYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate
• Synonyms: tert-butyl N-[6-hydroxy-6-(trifluoromethyl)spiro[3.3]heptan-2-yl]carbamate

Database IDs

• MDL Number: MFCD16990796
• PubChem SID: 180667674
• PubChem CID: 50986472

CALCULATED PROPERTIES

• Acid pKa: 11.251728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8368263
• LogD (pH = 7.4): 1.8367661
• Log P: 1.8368272
• Molar Refractivity: 65.4357 cm^3
• Polarizability: 25.222443 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%