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

• ChemBase ID: 47511
• Molecular Formular: C21H31NO5
• Molecular Mass: 377.47454
• Monoisotopic Mass: 377.2202231
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)(C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(C)(C)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H31NO5/c1-13-8-9-17(15(10-13)20(2,3)4)26-14-11-16(18(23)24)22(12-14)19(25)27-21(5,6)7/h8-10,14,16H,11-12H2,1-7H3,(H,23,24)/t14-,16-/m0/s1
• InChIKey: SSJSLZLEMGHMLI-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561369
• PubChem SID: 162052274
• PubChem CID: 56831422

CALCULATED PROPERTIES

• Acid pKa: 3.9425435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8662663
• LogD (pH = 7.4): 1.2398907
• Log P: 4.4309835
• Molar Refractivity: 102.3443 cm^3
• Polarizability: 40.17718 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false