benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 796196
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: Cl.N1C(CC(C1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CNC(C1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9;/h1-5,10-11,13-14H,6-8H2;1H
• InChIKey: LVYXMDJSWLEZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2S,4R)-Benzyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 62147-27-7

CALCULATED PROPERTIES

• Acid pKa: 14.824048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6638925
• LogD (pH = 7.4): 0.53385717
• Log P: 0.62552816
• Molar Refractivity: 58.7639 cm^3
• Polarizability: 23.560062 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%