(1R,2S)-N-(2H5)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 168603
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1c(cccc1)[C@]1(C[C@@H]1CO)C(=O)NCC
• Canonical SMILES: OC[C@H]1C[C@]1(C(=O)NCC)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-2-14-12(16)13(8-11(13)9-15)10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H,14,16)/t11-,13+/m1/s1
• InChIKey: LHHUVRNINXPUPY-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-(^2H₅)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-(^2H₅)ethyl-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-Ethyl-2-(hydroxymethyl)-1-phenyl-cyclopropanecarboxamide-d5

Database IDs

• PubChem SID: 162262735
• PubChem CID: 71316607

CALCULATED PROPERTIES

• Acid pKa: 15.2524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9481044
• LogD (pH = 7.4): 0.9481044
• Log P: 0.9481044
• Molar Refractivity: 62.5067 cm^3
• Polarizability: 24.31303 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorofrom; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - E918992

Intermediate in the preparation of Milnacipran derivatives.