2-(4-phenylpyrrolidin-3-yl)acetate

• ChemBase ID: 813574
• Molecular Formular: C12H14NO2-
• Molecular Mass: 204.24506
• Monoisotopic Mass: 204.10245369
• SMILES: C(C(=O)[O-])C1CNCC1c1ccccc1
• Canonical SMILES: [O-]C(=O)CC1CNCC1c1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12(15)6-10-7-13-8-11(10)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/p-1
• InChIKey: YOEUQVKLAYOPBP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpyrrolidin-3-yl)acetate
• IUPAC Traditional name: 2-(4-phenylpyrrolidin-3-yl)acetate
• Synonyms: 4-PHENYLPYRROLIDINE-3-METHYLCARBOXYLATE

Database IDs

• CAS Number: 156469-70-4

CALCULATED PROPERTIES

• Acid pKa: 4.3875966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2971163
• LogD (pH = 7.4): -1.2708893
• Log P: -1.2708328
• Molar Refractivity: 68.3761 cm^3
• Polarizability: 22.572283 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%