tert-butyl (2S)-2-(azidomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 140509
• Molecular Formular: C10H18N4O2
• Molecular Mass: 226.27552
• Monoisotopic Mass: 226.14297584
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)14-6-4-5-8(14)7-12-13-11/h8H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: HRLUZSSGBKDEGK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(azidomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(azidomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-2-(Azidomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; tert-Butyl (S)-2-(azidomethyl)-1-pyrrolidinecarboxylate; (S)-2-(Azidomethyl)-1-Boc-pyrrolidine; (S)-2-(叠氮甲基)-1-吡咯烷羧酸叔丁酯; (S)-2-(叠氮甲基)-1-(叔丁氧羰基)吡咯烷; (S)-2-(叠氮甲基)-1-叔丁氧羰基-吡咯烷

Database IDs

• CAS Number: 168049-26-1
• MDL Number: MFCD12406803
• PubChem SID: 162234753
• PubChem CID: 23520181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5720758
• LogD (pH = 7.4): 1.5720758
• Log P: 1.6861216
• Molar Refractivity: 59.4845 cm^3
• Polarizability: 22.643883 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -48.5±1°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Optical Purity: enantiomeric excess: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H18N4O2

DETAILS

Sigma Aldrich - 669881

Packaging
100, 500 mg in glass bottle