5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 17181
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N1(CC(CC1=O)C(=O)O)CC1CCCO1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CC1CCCO1
• InChI: InChI=1S/C10H15NO4/c12-9-4-7(10(13)14)5-11(9)6-8-2-1-3-15-8/h7-8H,1-6H2,(H,13,14)
• InChIKey: MJNBZSAOCUXODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(tetrahydro-furan-2-ylmethyl)-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04989719
• PubChem SID: 160980488
• PubChem CID: 3159651

CALCULATED PROPERTIES

• Acid pKa: 4.226909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8519455
• LogD (pH = 7.4): -3.5736606
• Log P: -0.5586922
• Molar Refractivity: 51.4952 cm^3
• Polarizability: 20.227371 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false