2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide

• ChemBase ID: 66957
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1C[C@@H](CC1)C(C(=O)N)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CNCC1
• InChI: InChI=1S/C18H20N2O/c19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H2,19,21)/t16-/m1/s1
• InChIKey: IVJSBKKYHVODFT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide
• Synonyms: (S)-a,a-Diphenyl-3-pyrrolidineacetamide; (S)-Alpha,alpha-Diphenyl-3-pyrrolidineacetamide

Database IDs

• CAS Number: 133099-11-3
• MDL Number: MFCD09263622
• PubChem SID: 162032693
• PubChem CID: 13633758

CALCULATED PROPERTIES

• Acid pKa: 16.296299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97751963
• LogD (pH = 7.4): -0.8098724
• Log P: 2.2618847
• Molar Refractivity: 83.9396 cm^3
• Polarizability: 33.00117 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%