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

• ChemBase ID: 287996
• Molecular Formular: C9H14N2O4
• Molecular Mass: 214.21846
• Monoisotopic Mass: 214.09535694
• SMILES: O=C(C1CC(=O)N(C1)N1CCOCC1)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)N1CCOCC1
• InChI: InChI=1S/C9H14N2O4/c12-8-5-7(9(13)14)6-11(8)10-1-3-15-4-2-10/h7H,1-6H2,(H,13,14)
• InChIKey: IYEVGQJIUJEABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(morpholin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Morpholino-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 1086380-62-2
• PubChem SID: 180673527
• PubChem CID: 45480494

CALCULATED PROPERTIES

• Acid pKa: 4.1612763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9062881
• LogD (pH = 7.4): -4.610072
• Log P: -1.5501633
• Molar Refractivity: 50.5117 cm^3
• Polarizability: 19.845036 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%