1-(piperidin-4-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 261060
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1(C(C(=O)O)CCC1)C1CCNCC1
• Canonical SMILES: OC(=O)C1CCCN1C1CCNCC1
• InChI: InChI=1S/C10H18N2O2/c13-10(14)9-2-1-7-12(9)8-3-5-11-6-4-8/h8-9,11H,1-7H2,(H,13,14)
• InChIKey: JWGKVFFVSKMJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(piperidin-4-yl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(piperidin-4-yl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12912785
• PubChem SID: 164316970
• PubChem CID: 45791699

CALCULATED PROPERTIES

• Acid pKa: 1.8559251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.470736
• LogD (pH = 7.4): -3.7518194
• Log P: -2.7980316
• Molar Refractivity: 53.5154 cm^3
• Polarizability: 21.265831 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -2.015

Product Information

• Purity: 95%