tert-butyl 3-(cyanodiphenylmethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 167510
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C1C(CN(C1)C(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H26N2O2/c1-22(2,3)27-21(26)25-15-14-20(16-25)23(17-24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20H,14-16H2,1-3H3
• InChIKey: VPWJEZHVOGYEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(cyanodiphenylmethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(cyanodiphenylmethyl)pyrrolidine-1-carboxylate
• Synonyms: 3-(Cyanodiphenylmethyl)-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-pyrrolidin-3-yl]diphenylacetonitrile; 2,2-Diphenyl 2-(1-Boc-3-pyrrolidinyl)acetonitrile

Database IDs

• CAS Number: 1159977-31-7
• PubChem SID: 162261643
• PubChem CID: 46781294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4099693
• LogD (pH = 7.4): 4.4099693
• Log P: 4.4099693
• Molar Refractivity: 116.7067 cm^3
• Polarizability: 41.1919 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Foam

DETAILS

Toronto Research Chemicals - D448300

2,2-Diphenyl 2-(1-Boc-3-pyrrolidinyl)acetonitrile is an intermediate used in the preparation of Darifenacin (D193400).