(2S,4S)-4-(2-benzyl-4-chlorophenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 21268
• Molecular Formular: C23H26ClNO5
• Molecular Mass: 431.90924
• Monoisotopic Mass: 431.14995062
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(Cc2ccccc2)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H26ClNO5/c1-23(2,3)30-22(28)25-14-18(13-19(25)21(26)27)29-20-10-9-17(24)12-16(20)11-15-7-5-4-6-8-15/h4-10,12,18-19H,11,13-14H2,1-3H3,(H,26,27)/t18-,19-/m0/s1
• InChIKey: IJNOJQBBMHZHRO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2-benzyl-4-chlorophenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(2-benzyl-4-chlorophenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-(2-Benzyl-4-chlorophenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08686853
• PubChem SID: 160984575
• PubChem CID: 26192713

CALCULATED PROPERTIES

• Acid pKa: 3.7273426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2959547
• LogD (pH = 7.4): 1.7740943
• Log P: 5.0683446
• Molar Refractivity: 113.1792 cm^3
• Polarizability: 44.3575 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false