3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine

• ChemBase ID: 241896
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)[C@H]2NCCC2)CC(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1)[C@@H]1CCCN1
• InChI: InChI=1S/C15H20N2O/c18-15(14-7-4-9-16-14)17-10-8-13(11-17)12-5-2-1-3-6-12/h1-3,5-6,13-14,16H,4,7-11H2/t13?,14-/m0/s1
• InChIKey: XUIPDWXBFAAFNG-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine
• IUPAC Traditional name: 3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine
• Synonyms: 3-phenyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine

Database IDs

• MDL Number: MFCD17938239
• PubChem SID: 164297806
• PubChem CID: 62131407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7591287
• LogD (pH = 7.4): -0.91043746
• Log P: 1.4478424
• Molar Refractivity: 71.7875 cm^3
• Polarizability: 28.184072 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%