tert-butyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 162623
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1ccncc1C1N(CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4,6,8,10,12H,5,7,9H2,1-3H3
• InChIKey: VFTHJLODPDPNBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(pyridin-3-yl)pyrrolidine-1-carboxylate
• Synonyms: N-Boc-2-(3-pyridyl)pyrolidine; 2-(3-Pyridinyl)-1-pyrrolidinecarboxylic Acid tert-Butyl Ester; 2-(3-Pyridinyl)-1-pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-Boc (RS)-Nornicotine

Database IDs

• CAS Number: 1076199-53-5
• PubChem SID: 162256758
• PubChem CID: 46780878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9941573
• LogD (pH = 7.4): 2.0617278
• Log P: 2.0626798
• Molar Refractivity: 69.3554 cm^3
• Polarizability: 27.171652 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Clear Colourless Oil