tert-butyl 2-(pyridin-3-yl)-1H-pyrrole-1-carboxylate

• ChemBase ID: 162624
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1ccncc1c1n(ccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cccc1c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C14H16N2O2/c1-14(2,3)18-13(17)16-9-5-7-12(16)11-6-4-8-15-10-11/h4-10H,1-3H3
• InChIKey: GAZXWECQNOAQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyridin-3-yl)-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(pyridin-3-yl)pyrrole-1-carboxylate
• Synonyms: 2-(3-Pyridinyl)-1H-pyrrole-1-carboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-b-nornicotryine

Database IDs

• CAS Number: 215187-35-2
• PubChem SID: 162256759
• PubChem CID: 4076426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3658688
• LogD (pH = 7.4): 2.3953516
• Log P: 2.3957438
• Molar Refractivity: 68.3731 cm^3
• Polarizability: 28.04034 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere