N'-{9-azabicyclo[3.3.1]nonan-3-yl}(tert-butoxy)carbohydrazide

• ChemBase ID: 281580
• Molecular Formular: C13H25N3O2
• Molecular Mass: 255.3565
• Monoisotopic Mass: 255.19467706
• SMILES: C(=O)(NNC1CC2NC(C1)CCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNC1CC2CCCC(C1)N2
• InChI: InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-15-11-7-9-5-4-6-10(8-11)14-9/h9-11,14-15H,4-8H2,1-3H3,(H,16,17)
• InChIKey: OBAICZVCLAWNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{9-azabicyclo[3.3.1]nonan-3-yl}(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-{9-azabicyclo[3.3.1]nonan-3-yl}tert-butoxycarbohydrazide
• Synonyms: N'-9-azabicyclo[3.3.1]nonan-3-yl(tert-butoxy)carbohydrazide

Database IDs

• MDL Number: MFCD13196390
• PubChem SID: 180667111
• PubChem CID: 45792694

CALCULATED PROPERTIES

• Acid pKa: 12.948506
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0337706
• LogD (pH = 7.4): -1.307731
• Log P: 1.1838213
• Molar Refractivity: 80.3455 cm^3
• Polarizability: 28.07527 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%