butyl 2-(pyridin-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 705118
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C(=O)OCCCC)C(c2ncccc2)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C14H20N2O2/c1-2-3-11-18-14(17)16-10-6-8-13(16)12-7-4-5-9-15-12/h4-5,7,9,13H,2-3,6,8,10-11H2,1H3
• InChIKey: GKKGGNWTECRFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(pyridin-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: butyl 2-(pyridin-2-yl)pyrrolidine-1-carboxylate
• Synonyms: butyl 2-(2-pyridinyl)-1-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5520823
• LogD (pH = 7.4): 2.5660985
• Log P: 2.5662804
• Molar Refractivity: 68.9763 cm^3
• Polarizability: 27.172575 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -1.37
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5