1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 50423
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-3-2-9-5-6(8(11)12)4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: SQFXUCKQOKOBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Methoxyethyl)-5-oxo-3-pyrrolidine-carboxylic acid; 1-(2-Methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 407634-05-3
• MDL Number: MFCD04989723
• PubChem SID: 162055186
• PubChem CID: 3146690

CALCULATED PROPERTIES

• Acid pKa: 4.207699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3356593
• LogD (pH = 7.4): -4.0524607
• Log P: -1.0242568
• Molar Refractivity: 44.284 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H13NO4

DETAILS

Sigma Aldrich - CBR00527

Other Notes
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Legal Information
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