1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 243273
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1C(C(CCC1)C)C
• Canonical SMILES: CC1CCCC(C1C)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H21NO3/c1-8-4-3-5-11(9(8)2)14-7-10(13(16)17)6-12(14)15/h8-11H,3-7H2,1-2H3,(H,16,17)
• InChIKey: DFUFTEQOJINPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06375935
• PubChem SID: 164299183
• PubChem CID: 4961702

CALCULATED PROPERTIES

• Acid pKa: 4.5948915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51897
• LogD (pH = 7.4): -1.256759
• Log P: 1.4739811
• Molar Refractivity: 63.2749 cm^3
• Polarizability: 24.96776 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%