(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31738
• Molecular Formular: C14H16ClNO4
• Molecular Mass: 297.73414
• Monoisotopic Mass: 297.07678568
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CCOC)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: COCCN1C(=O)C[C@H]([C@@H]1c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C14H16ClNO4/c1-20-7-6-16-12(17)8-10(14(18)19)13(16)9-4-2-3-5-11(9)15/h2-5,10,13H,6-8H2,1H3,(H,18,19)/t10-,13+/m1/s1
• InChIKey: HTGKCKNMULGSBD-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-2-(2-Chloro-phenyl)-1-(2-methoxy-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid; (2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08277075
• PubChem SID: 160995045
• PubChem CID: 7144629

CALCULATED PROPERTIES

• Acid pKa: 4.090242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.059031222
• LogD (pH = 7.4): -1.7410198
• Log P: 1.3640281
• Molar Refractivity: 73.3716 cm^3
• Polarizability: 28.705769 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-5059

Isomers