tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}carbamate

• ChemBase ID: 65258
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12(CC(C1)NC(=O)OC(C)(C)C)CNC2
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2(C1)CNC2
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-8-4-11(5-8)6-12-7-11/h8,12H,4-7H2,1-3H3,(H,13,14)
• InChIKey: CBYPCXLWNJUVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}carbamate
• Synonyms: tert-Butyl 2-azaspiro[3.3]hept-6-ylcarbamate; tert-butyl N-{2-azaspiro[3.3]heptan-6-yl}carbamate

Database IDs

• CAS Number: 1118786-85-8
• MDL Number: MFCD11858159
• PubChem SID: 162030997
• PubChem CID: 39872255

CALCULATED PROPERTIES

• Acid pKa: 15.22371
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.574623
• LogD (pH = 7.4): -1.9058281
• Log P: 0.6465713
• Molar Refractivity: 57.3479 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%