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

• ChemBase ID: 234901
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N1(C(C(=O)OC(C)(C)C)C)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1C(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H23NO3/c1-9(11(15)16-12(2,3)4)13-7-5-6-10(13)8-14/h9-10,14H,5-8H2,1-4H3
• InChIKey: GFJULGYGNXOOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21648097
• PubChem SID: 164290811
• PubChem CID: 64689351

CALCULATED PROPERTIES

• Acid pKa: 15.111272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5609778
• LogD (pH = 7.4): 0.96974117
• Log P: 1.2122332
• Molar Refractivity: 62.6448 cm^3
• Polarizability: 25.0224 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%