1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 122550
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C(=O)(N1CCOCC1)CC1(C(=O)O)CCCC1
• Canonical SMILES: O=C(N1CCOCC1)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H19NO4/c14-10(13-5-7-17-8-6-13)9-12(11(15)16)3-1-2-4-12/h1-9H2,(H,15,16)
• InChIKey: HHRLILYOTOPTIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentanecarboxylic acid; 1-(2-morpholino-2-oxoethyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD06382870
• PubChem SID: 162216903
• PubChem CID: 2474331

CALCULATED PROPERTIES

• Acid pKa: 4.3485336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6314345
• LogD (pH = 7.4): -2.379304
• Log P: 0.5478381
• Molar Refractivity: 60.7024 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%