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

• ChemBase ID: 248757
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c1(nnn(c1)CC1N(C(=O)OC(C)(C)C)CCC1)C(=O)N
• Canonical SMILES: O=C(N1CCCC1Cn1nnc(c1)C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)18-6-4-5-9(18)7-17-8-10(11(14)19)15-16-17/h8-9H,4-7H2,1-3H3,(H2,14,19)
• InChIKey: RJFYGCOEJWFBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304667
• PubChem CID: 71758582

CALCULATED PROPERTIES

• Acid pKa: 12.69567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6410747
• LogD (pH = 7.4): 0.6410768
• Log P: 0.64107484
• Molar Refractivity: 86.9555 cm^3
• Polarizability: 28.808653 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.676

Product Information

• Purity: 95%