1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 117181
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCOCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCOCC1
• InChI: InChI=1S/C10H15NO4/c12-9-5-7(10(13)14)6-11(9)8-1-3-15-4-2-8/h7-8H,1-6H2,(H,13,14)
• InChIKey: ZUHJEZHRBQNNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(tetrahydro-2H-pyran-4-yl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1155632-03-3
• MDL Number: MFCD12088286
• PubChem SID: 162102402
• PubChem CID: 43609553

CALCULATED PROPERTIES

• Acid pKa: 4.2269106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.309351
• LogD (pH = 7.4): -4.0310655
• Log P: -1.0160952
• Molar Refractivity: 51.716 cm^3
• Polarizability: 20.227371 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.629

Product Information

• Purity: 95+%