diethyl [2-(2-phenylethyl)pyrrolidin-2-yl]phosphonate

• ChemBase ID: 167292
• Molecular Formular: C16H26NO3P
• Molecular Mass: 311.356301
• Monoisotopic Mass: 311.16503033
• SMILES: C1CCC(N1)(P(=O)(OCC)OCC)CCc1ccccc1
• Canonical SMILES: CCOP(=O)(C1(CCCN1)CCc1ccccc1)OCC
• InChI: InChI=1S/C16H26NO3P/c1-3-19-21(18,20-4-2)16(12-8-14-17-16)13-11-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3
• InChIKey: CXXMSYDQTYFTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [2-(2-phenylethyl)pyrrolidin-2-yl]phosphonate
• IUPAC Traditional name: diethyl 2-(2-phenylethyl)pyrrolidin-2-ylphosphonate
• Synonyms: [2-(2-Phenylethyl)-2-pyrrolidinyl]phosphonic Acid Diethyl Ester; Diethyl (2-Phenethyl-pyrrolidin-2-yl)phosphonate; 2-Diethoxyphosphoryl-2-phenethyl-pyrrolidine

Database IDs

• CAS Number: 434941-00-1
• PubChem SID: 162261425
• PubChem CID: 11034281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.51169336
• LogD (pH = 7.4): 2.2066875
• Log P: 3.4126225
• Molar Refractivity: 85.3112 cm^3
• Polarizability: 34.202908 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Brown Oil