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

• ChemBase ID: 248760
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1(nnn(c1)CC1N(C(=O)OC(C)(C)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-7-5-6-10(19)8-18-9-11(16-17-18)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: QJKBPIRXYQXZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304670
• PubChem CID: 71758585

CALCULATED PROPERTIES

• Acid pKa: 11.622312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8647505
• LogD (pH = 7.4): 0.86472785
• Log P: 0.8647509
• Molar Refractivity: 91.8522 cm^3
• Polarizability: 30.633808 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%