tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate

• ChemBase ID: 299404
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1OCC21N(CCC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC21COC2)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(13)12-6-4-5-11(12)7-14-8-11/h4-8H2,1-3H3
• InChIKey: SDLALJACTHVVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
• Synonyms: tert-Butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate; 2-Oxa-5-azaspiro[3.4]octane-5-carboxylic acid tert-butyl ester; 5-Boc-2-oxa-5-azaspiro[3.4]octane

Database IDs

• CAS Number: 1245816-30-1
• MDL Number: MFCD18325161
• PubChem SID: 180684935
• PubChem CID: 54758971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2611474
• LogD (pH = 7.4): 1.2611474
• Log P: 1.2611474
• Molar Refractivity: 55.8638 cm^3
• Polarizability: 22.159397 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%