(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 800237
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1C[C@@H]([C@H](C1)CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1CCc1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-13(16)12-9-14-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12-/m0/s1
• InChIKey: PCYHIDJQZSYCBR-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R)-4-phenethylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1260616-61-2

CALCULATED PROPERTIES

• Acid pKa: 3.860692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50015223
• LogD (pH = 7.4): -0.49213666
• Log P: -0.4921968
• Molar Refractivity: 62.0889 cm^3
• Polarizability: 24.448692 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee