1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 257322
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)N1CCCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C11H18N2O3/c14-10(15)9-4-3-7-13(8-9)11(16)12-5-1-2-6-12/h9H,1-8H2,(H,14,15)
• InChIKey: CSMCSYUVHXHTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10012141
• PubChem SID: 164313232
• PubChem CID: 42958594

CALCULATED PROPERTIES

• Acid pKa: 4.48034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89227736
• LogD (pH = 7.4): -2.6591265
• Log P: 0.16568597
• Molar Refractivity: 58.4983 cm^3
• Polarizability: 22.465015 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%