(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 66003
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: [C@@H]1(C(=O)O)[C@@H](c2ccccc2)CCN1.Cl
• Canonical SMILES: OC(=O)[C@H]1NCC[C@@H]1c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)10-9(6-7-12-10)8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10+;/m1./s1
• InChIKey: CUAVFLWYXFQKBH-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-phenylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,3R)-3-phenylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-3-Phenyl-L-proline hydrochloride; (2S,3R)-2-Carboxy-3-phenylpyrrolidine hydrochloride; (2S,3R)-3-Phenylpyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22126131
• PubChem SID: 162031742
• PubChem CID: 66545219

CALCULATED PROPERTIES

• Acid pKa: 1.9832418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0699505
• LogD (pH = 7.4): -1.0698848
• Log P: -1.0698608
• Molar Refractivity: 52.6309 cm^3
• Polarizability: 20.840923 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%