tert-butyl (2S)-2-{[5-(benzylamino)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 263343
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(nnn1)NCc1ccccc1)C[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1Cn1nnnc1NCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)23-11-7-10-15(23)13-24-16(20-21-22-24)19-12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,20,22)/t15-/m0/s1
• InChIKey: UEGCHCIOEDGOPW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-{[5-(benzylamino)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-{[5-(benzylamino)-1,2,3,4-tetrazol-1-yl]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-butyl (2S)-2-{[5-(benzylamino)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD13196047
• PubChem SID: 164319253
• PubChem CID: 45792306

CALCULATED PROPERTIES

• Acid pKa: 15.2532625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6185668
• LogD (pH = 7.4): 2.6185672
• Log P: 2.6185672
• Molar Refractivity: 112.745 cm^3
• Polarizability: 37.572914 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.717

Product Information

• Purity: 95%