2-{1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentyl}acetic acid

• ChemBase ID: 228317
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C(=O)(N1CCOCC1)CC1(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CC1(CCCC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C13H21NO4/c15-11(14-5-7-18-8-6-14)9-13(10-12(16)17)3-1-2-4-13/h1-10H2,(H,16,17)
• InChIKey: JCWWXZGJUKUHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentyl}acetic acid
• IUPAC Traditional name: {1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentyl}acetic acid
• Synonyms: [1-(2-Morpholin-4-yl-2-oxo-ethyl)-cyclopentyl]-acetic acid

Database IDs

• MDL Number: MFCD03648408
• PubChem SID: 164284227
• PubChem CID: 3823452

CALCULATED PROPERTIES

• Acid pKa: 4.50769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5527161
• LogD (pH = 7.4): -2.322312
• Log P: 0.48047242
• Molar Refractivity: 65.2516 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%