tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 65162
• Molecular Formular: C10H17F2NO3
• Molecular Mass: 237.2436864
• Monoisotopic Mass: 237.11764985
• SMILES: C1C(CN([C@@H]1CO)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: OC[C@@H]1CC(CN1C(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 215918-21-1
• MDL Number: MFCD12755205
• PubChem SID: 162030901
• PubChem CID: 20648576

CALCULATED PROPERTIES

• Acid pKa: 15.0792885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2594005
• LogD (pH = 7.4): 1.2594005
• Log P: 1.2594005
• Molar Refractivity: 52.8018 cm^3
• Polarizability: 20.618832 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%