(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21267
• Molecular Formular: C18H23Cl2NO5
• Molecular Mass: 404.28492
• Monoisotopic Mass: 403.0953282
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(c(c(c(c1)C)Cl)C)Cl
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(C)c(c(c1Cl)C)Cl)OC(C)(C)C
• InChI: InChI=1S/C18H23Cl2NO5/c1-9-6-13(15(20)10(2)14(9)19)25-11-7-12(16(22)23)21(8-11)17(24)26-18(3,4)5/h6,11-12H,7-8H2,1-5H3,(H,22,23)/t11-,12-/m0/s1
• InChIKey: LZCWRXZVVFDWTF-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,4-dichloro-3,5-dimethylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687089
• PubChem SID: 160984574
• PubChem CID: 26192711

CALCULATED PROPERTIES

• Acid pKa: 3.7735631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.879705
• LogD (pH = 7.4): 1.3331137
• Log P: 4.6074376
• Molar Refractivity: 98.3292 cm^3
• Polarizability: 38.538563 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false