1,3-di-tert-butyl 4-hydroxypyrrolidine-1,3-dicarboxylate

• ChemBase ID: 796908
• Molecular Formular: C14H25NO5
• Molecular Mass: 287.352
• Monoisotopic Mass: 287.17327291
• SMILES: N1(CC(C(C1)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)O)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H25NO5/c1-13(2,3)19-11(17)9-7-15(8-10(9)16)12(18)20-14(4,5)6/h9-10,16H,7-8H2,1-6H3
• InChIKey: LZJMMBXWYYRLSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl 4-hydroxypyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-di-tert-butyl 4-hydroxypyrrolidine-1,3-dicarboxylate
• Synonyms: Di-tert-butyl 4-hydroxypyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 203434-46-2

CALCULATED PROPERTIES

• Acid pKa: 14.259179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1556215
• LogD (pH = 7.4): 1.1556215
• Log P: 1.1556215
• Molar Refractivity: 73.0976 cm^3
• Polarizability: 29.147915 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%