(2S)-2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one; trifluoroacetic acid

• ChemBase ID: 160365
• Molecular Formular: C15H19F3N2O3
• Molecular Mass: 332.3181696
• Monoisotopic Mass: 332.13477714
• SMILES: c1ccccc1C[C@@H](C(=O)N1CCCC1)N.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.N[C@H](C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O.C2HF3O2/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15;3-2(4,5)1(6)7/h1-3,6-7,12H,4-5,8-10,14H2;(H,6,7)/t12-;/m0./s1
• InChIKey: JECDIUYILCAULH-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-amino-3-phenyl-1-(pyrrolidin-1-yl)propan-1-one; trifluoroacetic acid
• Synonyms: (S)-1-(2-Amino-1-oxo-3-phenylpropyl)pyrrolidine Mono(trifluoroacetate); 1-[(2S)-Amino-1-oxo-3-phenylpropyl]pyrrolidine Mono(trifluoroacetate)

Database IDs

• CAS Number: 144646-34-4
• PubChem SID: 162254500
• PubChem CID: 57348459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2677215
• LogD (pH = 7.4): 0.4262636
• Log P: 1.1238221
• Molar Refractivity: 64.2729 cm^3
• Polarizability: 25.229525 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid