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

• ChemBase ID: 243886
• Molecular Formular: C14H22N2O4
• Molecular Mass: 282.33548
• Monoisotopic Mass: 282.15795719
• SMILES: N1(C(=O)NC2(C1=O)CCC(C(C)(C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCC(CC2)C(C)(C)C
• InChI: InChI=1S/C14H22N2O4/c1-13(2,3)9-4-6-14(7-5-9)11(19)16(8-10(17)18)12(20)15-14/h9H,4-8H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: SLVGEMBPBCBIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: (8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid

Database IDs

• MDL Number: MFCD06370767
• PubChem SID: 164299796
• PubChem CID: 2454953

CALCULATED PROPERTIES

• Acid pKa: 3.5176442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3771949
• LogD (pH = 7.4): -1.7725519
• Log P: 1.5975106
• Molar Refractivity: 71.2547 cm^3
• Polarizability: 28.077288 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.355

Product Information

• Purity: 95%