1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase ID: 247954
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3
• InChIKey: MZMNEDXVUJLQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD04115496
• PubChem SID: 164303864
• PubChem CID: 5148299

CALCULATED PROPERTIES

• Acid pKa: 14.790254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18424809
• LogD (pH = 7.4): 0.18424807
• Log P: 0.18424809
• Molar Refractivity: 59.1464 cm^3
• Polarizability: 23.672804 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%