1-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254985
• Molecular Formular: C11H18N2O4
• Molecular Mass: 242.27162
• Monoisotopic Mass: 242.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCN1CCOCC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C11H18N2O4/c14-10-7-9(11(15)16)8-13(10)2-1-12-3-5-17-6-4-12/h9H,1-8H2,(H,15,16)
• InChIKey: MICQDDOGLMOEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09064345
• PubChem SID: 164310895
• PubChem CID: 16764453

CALCULATED PROPERTIES

• Acid pKa: 4.0189743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4581103
• LogD (pH = 7.4): -4.26508
• Log P: -3.4528472
• Molar Refractivity: 60.3341 cm^3
• Polarizability: 23.576546 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -2.273

Product Information

• Purity: 95%