tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

• ChemBase ID: 241015
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: C12(C(=O)NC(=O)N1)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(N1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)14-5-4-11(6-14)7(15)12-8(16)13-11/h4-6H2,1-3H3,(H2,12,13,15,16)
• InChIKey: VLKKAIKVRQFMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
• IUPAC Traditional name: tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
• Synonyms: tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

Database IDs

• MDL Number: MFCD22372527
• PubChem SID: 164296925
• PubChem CID: 71756687

CALCULATED PROPERTIES

• Acid pKa: 9.865461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3551003
• LogD (pH = 7.4): -0.35654935
• Log P: -0.3550818
• Molar Refractivity: 61.372 cm^3
• Polarizability: 24.010565 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.129

Product Information

• Purity: 95%