tert-butyl 1-(hydrazinecarbonyl)-6-azaspiro[2.5]octane-6-carboxylate

• ChemBase ID: 278037
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: C12(C(C1)C(=O)NN)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: NNC(=O)C1CC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-6-4-13(5-7-16)8-9(13)10(17)15-14/h9H,4-8,14H2,1-3H3,(H,15,17)
• InChIKey: PHSVISKOABVNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(hydrazinecarbonyl)-6-azaspiro[2.5]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1-(hydrazinecarbonyl)-6-azaspiro[2.5]octane-6-carboxylate
• Synonyms: tert-butyl 1-(hydrazinecarbonyl)-6-azaspiro[2.5]octane-6-carboxylate

Database IDs

• MDL Number: MFCD19982485
• PubChem SID: 164333947
• PubChem CID: 54594810

CALCULATED PROPERTIES

• Acid pKa: 12.324189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1808374
• LogD (pH = 7.4): 0.18331079
• Log P: 0.18334724
• Molar Refractivity: 71.5982 cm^3
• Polarizability: 27.79938 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%