tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate

• ChemBase ID: 799434
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N1([C@@H](C[C@H](C1)O)C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: BXZADLGAYWRZCR-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• Synonyms: (2R,4R)-N-Boc-4-hydroxy-2-methylpyrrolidine; (2S,4R)-tert-butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 114676-93-6

CALCULATED PROPERTIES

• Acid pKa: 14.813776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76498944
• LogD (pH = 7.4): 0.76498944
• Log P: 0.76498944
• Molar Refractivity: 52.9662 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%