tert-butyl N-{2-azaspiro[4.4]nonan-6-yl}carbamate

• ChemBase ID: 282822
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(NC1C2(CNCC2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCC21CNCC2
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-10-5-4-6-13(10)7-8-14-9-13/h10,14H,4-9H2,1-3H3,(H,15,16)
• InChIKey: HNBZGZYLHSUROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-azaspiro[4.4]nonan-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-azaspiro[4.4]nonan-6-yl}carbamate
• Synonyms: tert-butyl N-{2-azaspiro[4.4]nonan-6-yl}carbamate

Database IDs

• MDL Number: MFCD20441691
• PubChem SID: 180668353
• PubChem CID: 54595538

CALCULATED PROPERTIES

• Acid pKa: 15.122839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7041565
• LogD (pH = 7.4): -1.5616453
• Log P: 1.5357087
• Molar Refractivity: 66.5499 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%