tert-butyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 101770
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C(=O)(N1[C@H]2CC(=O)C[C@@H]1CC2)OC(C)(C)C
• Canonical SMILES: O=C1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-9H,4-7H2,1-3H3
• InChIKey: MENILFUADYEXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate; 8-Boc-8-azabicyclo[3.2.1]octan-3-one; N-Boc-nortropinone; N-Boc-Nortropinone; 3-氧代-8-氮杂双环[3,2,1]辛-8-羧酸叔丁酯; N-叔丁氧羰基-去甲托品酮

Database IDs

• CAS Number: 185099-67-6
• MDL Number: MFCD00673779
• PubChem SID: 162088015; 24849489
• PubChem CID: 688612

CALCULATED PROPERTIES

• Acid pKa: 18.852276
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5986096
• LogD (pH = 7.4): 1.5986096
• Log P: 1.5986096
• Molar Refractivity: 59.0453 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Empirical Formula (Hill Notation): C12H19NO3

DETAILS

Sigma Aldrich - 15515

Packaging
1 g in poly tube
5 g in poly bottle