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

• ChemBase ID: 248758
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c1(nnn(c1)CC1CN(C(=O)OC(C)(C)C)CC1)C(=O)N
• Canonical SMILES: O=C(N1CCC(C1)Cn1nnc(c1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)17-5-4-9(6-17)7-18-8-10(11(14)19)15-16-18/h8-9H,4-7H2,1-3H3,(H2,14,19)
• InChIKey: NYLPFWVONLNDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304668
• PubChem CID: 71758583

CALCULATED PROPERTIES

• Acid pKa: 12.698042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24126062
• LogD (pH = 7.4): 0.24126266
• Log P: 0.2412607
• Molar Refractivity: 87.2945 cm^3
• Polarizability: 28.808704 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%