3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoic acid

• ChemBase ID: 118468
• Molecular Formular: C12H20N2O4
• Molecular Mass: 256.2982
• Monoisotopic Mass: 256.14230713
• SMILES: C(=O)(N1CCN(CCC(=O)O)CC1)C1OCCC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C12H20N2O4/c15-11(16)3-4-13-5-7-14(8-6-13)12(17)10-2-1-9-18-10/h10H,1-9H2,(H,15,16)
• InChIKey: CGJFVIFIDBVNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanoic acid
• Synonyms: 3-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD12477031
• PubChem SID: 162098632
• PubChem CID: 43396117

CALCULATED PROPERTIES

• Acid pKa: 3.2515244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.236494
• LogD (pH = 7.4): -3.5229123
• Log P: -3.2367773
• Molar Refractivity: 64.8331 cm^3
• Polarizability: 25.40109 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.697

Product Information

• Purity: 95+%