2-{8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 19347
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: N1(C(=O)NC2(C1=O)CCC(CC2)C)CC(=O)O
• Canonical SMILES: CC1CCC2(CC1)NC(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C11H16N2O4/c1-7-2-4-11(5-3-7)9(16)13(6-8(14)15)10(17)12-11/h7H,2-6H2,1H3,(H,12,17)(H,14,15)
• InChIKey: JDHLGQPYECBZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: (8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid; (8-Methyl-2,4-dioxo-1,3-diaza-spiro[4.5]dec-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD06655203
• PubChem SID: 160982654
• PubChem CID: 4868347

CALCULATED PROPERTIES

• Acid pKa: 3.8404348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0972776
• LogD (pH = 7.4): -2.6775038
• Log P: 0.5658757
• Molar Refractivity: 57.63 cm^3
• Polarizability: 22.60945 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): 0.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%