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

• ChemBase ID: 285706
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N1(CC(=O)OC(C)(C)C)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)7-12-6-4-5-9(12)8-13/h9,13H,4-8H2,1-3H3
• InChIKey: HWVUOJMIZOHBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16163539
• PubChem SID: 180671237
• PubChem CID: 62014925

CALCULATED PROPERTIES

• Acid pKa: 15.111725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.849146
• LogD (pH = 7.4): 0.502839
• Log P: 0.643469
• Molar Refractivity: 58.1509 cm^3
• Polarizability: 23.185743 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%