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

• ChemBase ID: 47467
• Molecular Formular: C17H22ClNO5
• Molecular Mass: 355.81328
• Monoisotopic Mass: 355.11865049
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22ClNO5/c1-10-7-11(18)5-6-14(10)23-12-8-13(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12-13H,8-9H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: LOCHIVAFEOJHIM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561325
• PubChem SID: 162052230
• PubChem CID: 56831356

CALCULATED PROPERTIES

• Acid pKa: 3.7855024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7737726
• LogD (pH = 7.4): 0.22099125
• Log P: 3.4899716
• Molar Refractivity: 88.4832 cm^3
• Polarizability: 34.832317 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