2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanoic acid

• ChemBase ID: 267050
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=O)NC2(C1=O)CCCC2)C
• InChI: InChI=1S/C10H14N2O4/c1-6(7(13)14)12-8(15)10(11-9(12)16)4-2-3-5-10/h6H,2-5H2,1H3,(H,11,16)(H,13,14)
• InChIKey: VLCOWQPLEBOIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanoic acid
• IUPAC Traditional name: 2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanoic acid
• Synonyms: 2-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanoic acid

Database IDs

• MDL Number: MFCD09046773
• PubChem SID: 164322960
• PubChem CID: 16774390

CALCULATED PROPERTIES

• Acid pKa: 3.713059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3831385
• LogD (pH = 7.4): -2.8971555
• Log P: 0.40305215
• Molar Refractivity: 52.9743 cm^3
• Polarizability: 20.793352 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%