tert-butyl 3-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]pyrrolidine-1-carboxylate

• ChemBase ID: 235150
• Molecular Formular: C15H26N2O4
• Molecular Mass: 298.37794
• Monoisotopic Mass: 298.18925732
• SMILES: C(=O)(N1CC(CC1)OCC(=O)N1CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)OCC(=O)N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-9-6-12(10-17)20-11-13(18)16-7-4-5-8-16/h12H,4-11H2,1-3H3
• InChIKey: PQUJOPWQZWYPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD22056372
• PubChem SID: 164291060
• PubChem CID: 71755445

CALCULATED PROPERTIES

• Acid pKa: 19.80854
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5157312
• LogD (pH = 7.4): 0.5157312
• Log P: 0.5157312
• Molar Refractivity: 78.5398 cm^3
• Polarizability: 30.757196 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%