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

• ChemBase ID: 47535
• Molecular Formular: C16H18Cl3NO5
• Molecular Mass: 410.67682
• Monoisotopic Mass: 409.02505572
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H18Cl3NO5/c1-16(2,3)25-15(23)20-7-8(4-12(20)14(21)22)24-13-6-10(18)9(17)5-11(13)19/h5-6,8,12H,4,7H2,1-3H3,(H,21,22)/t8-,12-/m0/s1
• InChIKey: QKFJCRWBCXAUNP-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561393
• PubChem SID: 162052298
• PubChem CID: 56831453

CALCULATED PROPERTIES

• Acid pKa: 3.4143968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1108391
• LogD (pH = 7.4): 0.7854082
• Log P: 4.1846395
• Molar Refractivity: 93.0516 cm^3
• Polarizability: 37.028893 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