(2S,4R)-4-benzylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 297963
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1ccc(cc1)C[C@@H]1C[C@H](NC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9;/h1-5,10-11,13H,6-8H2,(H,14,15);1H/t10-,11+;/m1./s1
• InChIKey: GPWGPOYNAWMDDN-DHXVBOOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-benzylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4R)-4-benzylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-Benzyl-L-proline hydrochloride; 反式-4-苄基-L-脯氨酸盐酸盐

Database IDs

• MDL Number: MFCD15143631
• PubChem SID: 180683494
• PubChem CID: 2761962

CALCULATED PROPERTIES

• Acid pKa: 2.1154444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62542015
• LogD (pH = 7.4): -0.6253056
• Log P: -0.6252887
• Molar Refractivity: 57.2319 cm^3
• Polarizability: 22.606915 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%