tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 248761
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1(nnn(c1)CC1CN(C(=O)OC(C)(C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)18-6-5-10(7-18)8-19-9-11(16-17-19)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: PTPBJQNBTOODEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[4-(methylcarbamoyl)-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-{[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164304671
• PubChem CID: 71758586

CALCULATED PROPERTIES

• Acid pKa: 11.624677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46493638
• LogD (pH = 7.4): 0.46491385
• Log P: 0.46493676
• Molar Refractivity: 92.1912 cm^3
• Polarizability: 30.63386 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%