1-benzyl-3-hydroxypyrrolidine-3-carboxylic acid

• ChemBase ID: 274705
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(C(=O)O)(CN(CC1)Cc1ccccc1)O
• Canonical SMILES: OC(=O)C1(O)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO3/c14-11(15)12(16)6-7-13(9-12)8-10-4-2-1-3-5-10/h1-5,16H,6-9H2,(H,14,15)
• InChIKey: MHWPERVDOCXFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-hydroxypyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-hydroxypyrrolidine-3-carboxylic acid
• Synonyms: 1-benzyl-3-hydroxypyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09608015
• PubChem SID: 164330615
• PubChem CID: 20394189

CALCULATED PROPERTIES

• Acid pKa: 3.0270011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8524653
• LogD (pH = 7.4): -1.8574249
• Log P: -1.8518087
• Molar Refractivity: 59.584 cm^3
• Polarizability: 23.312317 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -1.359

Product Information

• Purity: 95%