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

• ChemBase ID: 160364
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1ccccc1C[C@@H](C(=O)N1CCCC1)N
• Canonical SMILES: N[C@H](C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2/t12-/m0/s1
• InChIKey: XJPALNDNNCWDJU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56414-89-2
• PubChem SID: 162254499
• PubChem CID: 7020797

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Syrup