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

• ChemBase ID: 805348
• Molecular Formular: C10H18N4O3
• Molecular Mass: 242.27492
• Monoisotopic Mass: 242.13789046
• SMILES: N1(C[C@H]([C@@H](C1)OC)N=[N+]=[N-])C(=O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1CN(C[C@H]1OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N4O3/c1-10(2,3)17-9(15)14-5-7(12-13-11)8(6-14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: QMZWXYPIPIISBG-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 429673-78-9

CALCULATED PROPERTIES

• Acid pKa: 18.36769
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.007545
• LogD (pH = 7.4): 1.007545
• Log P: 1.1215907
• Molar Refractivity: 60.6882 cm^3
• Polarizability: 23.387842 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%