rel-tert-butyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 805346
• Molecular Formular: C9H16N4O3
• Molecular Mass: 228.24834
• Monoisotopic Mass: 228.12224039
• SMILES: N1(C[C@H]([C@@H](C1)O)N=[N+]=[N-])C(=O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CN(C[C@H]1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N4O3/c1-9(2,3)16-8(15)13-4-6(11-12-10)7(14)5-13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1
• InChIKey: CSWBTQKOSPXYIE-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-tert-butyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: rel-tert-butyl (3R,4R)-3-azido-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: TRANS-3-AZIDO-1-BOC-4-HYDROXYPYRROLIDINE

Database IDs

• CAS Number: 143700-05-4

CALCULATED PROPERTIES

• Acid pKa: 13.964848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36441854
• LogD (pH = 7.4): 0.36441842
• Log P: 0.4784642
• Molar Refractivity: 55.937 cm^3
• Polarizability: 21.500645 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%