1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45728
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1(C(=O)C2CCOCC2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C1CCOCC1
• InChI: InChI=1S/C11H17NO4/c13-10(8-3-6-16-7-4-8)12-5-1-2-9(12)11(14)15/h8-9H,1-7H2,(H,14,15)
• InChIKey: GFDQTBWDXOGJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(Tetrahydro-2H-pyran-4-ylcarbonyl)proline

Database IDs

• MDL Number: MFCD11170054
• PubChem SID: 162050491
• PubChem CID: 43209805

CALCULATED PROPERTIES

• Acid pKa: 3.9030135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6690041
• LogD (pH = 7.4): -3.2782357
• Log P: -0.06619334
• Molar Refractivity: 56.3809 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false