(2S)-1-[8-(4-chlorophenoxy)-2-methylideneoctanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 164492
• Molecular Formular: C20H26ClNO4
• Molecular Mass: 379.87774
• Monoisotopic Mass: 379.155036
• SMILES: c1(ccc(cc1)OCCCCCCC(=C)C(=O)N1[C@@H](CCC1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)OCCCCCCC(=C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H26ClNO4/c1-15(19(23)22-13-6-8-18(22)20(24)25)7-4-2-3-5-14-26-17-11-9-16(21)10-12-17/h9-12,18H,1-8,13-14H2,(H,24,25)/t18-/m0/s1
• InChIKey: KJRYQMHSNWCANV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[8-(4-chlorophenoxy)-2-methylideneoctanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[8-(4-chlorophenoxy)-2-methylideneoctanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[8-(4-Chlorophenoxy)-methylene-octanoyl]pyrrolidine-(2S)-carboxylic Acid; 1-[8-(4-Chlorophenoxy)-2-methylene-1-oxooctyl]-L-proline; N-[8-(4-Chlorophenoxy)-2-methyleneoctanoyl]-L-proline; 8-(4-Chlorophenoxy)-2-methylene-octanoic Acid L-Prolinamide

Database IDs

• CAS Number: 468095-77-4
• PubChem SID: 162258627
• PubChem CID: 29976156

CALCULATED PROPERTIES

• Acid pKa: 4.079729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9502616
• LogD (pH = 7.4): 1.2739333
• Log P: 4.290915
• Molar Refractivity: 100.6334 cm^3
• Polarizability: 39.4234 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Oil