tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetate

• ChemBase ID: 234903
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N1C(CO)CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CCCN1C(=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)9(14)12-6-4-5-8(12)7-13/h8,13H,4-7H2,1-3H3
• InChIKey: WDXRSJHZOZQZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetate
• IUPAC Traditional name: tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetate
• Synonyms: tert-butyl 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetate

Database IDs

• MDL Number: MFCD22369792
• PubChem SID: 164290813
• PubChem CID: 71755390

CALCULATED PROPERTIES

• Acid pKa: 15.093607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58530754
• LogD (pH = 7.4): 0.5853075
• Log P: 0.58530754
• Molar Refractivity: 58.1324 cm^3
• Polarizability: 22.9276 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%