tert-butyl (2R)-2-(2-diazoacetyl)pyrrolidine-1-carboxylate

• ChemBase ID: 51485
• Molecular Formular: C11H17N3O3
• Molecular Mass: 239.27098
• Monoisotopic Mass: 239.12699142
• SMILES: N1([C@H](CCC1)C(=O)C=[N+]=[N-])C(=O)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=CC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-6-4-5-8(14)9(15)7-13-12/h7-8H,4-6H2,1-3H3/t8-/m1/s1
• InChIKey: FADVKNFSLDTPFW-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(2-diazoacetyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(2-diazoacetyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-tert-Butyl 2-(2-diazoacetyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD16622778
• PubChem SID: 162056248
• PubChem CID: 44235838

CALCULATED PROPERTIES

• Acid pKa: 8.971238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0969733
• LogD (pH = 7.4): 0.09437494
• Log P: 0.097007215
• Molar Refractivity: 60.1668 cm^3
• Polarizability: 23.601885 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%