1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 117180
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H18N2O3/c1-12-4-2-9(3-5-12)13-7-8(11(15)16)6-10(13)14/h8-9H,2-7H2,1H3,(H,15,16)
• InChIKey: LZJMUYUITFSCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid hydrate

Database IDs

• PubChem SID: 162107150
• PubChem CID: 42656792

CALCULATED PROPERTIES

• Acid pKa: 4.1735773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.686284
• LogD (pH = 7.4): -3.7003698
• Log P: -3.6758797
• Molar Refractivity: 58.6916 cm^3
• Polarizability: 22.83557 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.67

Product Information

• Purity: 95+%
• Salt Data: H2O