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

• ChemBase ID: 47539
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H29NO5/c1-19(2,3)14-9-7-8-10-16(14)25-13-11-15(17(22)23)21(12-13)18(24)26-20(4,5)6/h7-10,13,15H,11-12H2,1-6H3,(H,22,23)/t13-,15-/m0/s1
• InChIKey: UCFQPSTUKYRWNU-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561397
• PubChem SID: 162052302
• PubChem CID: 56831458

CALCULATED PROPERTIES

• Acid pKa: 4.0152307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4226975
• LogD (pH = 7.4): 0.76729316
• Log P: 3.917562
• Molar Refractivity: 97.3031 cm^3
• Polarizability: 38.41713 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