2-benzyl 1-tert-butyl (2S,4R)-4-[(4-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 152063
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: Cc1ccc(cc1)C[C@@H]1C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C[C@@H]1C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29NO5/c1-17-10-12-18(13-11-17)14-20-15-21(23(28)30-16-19-8-6-5-7-9-19)26(22(20)27)24(29)31-25(2,3)4/h5-13,20-21H,14-16H2,1-4H3/t20-,21+/m1/s1
• InChIKey: VKNAYMXEGGFDHX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(4-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(4-methylphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (4R)-Boc-4-(4-methylbenzyl)-L-pyroglutamic acid benzyl ester; Benzyl (2S,4R)-1-Boc-4-(4-methylbenzyl)-5-oxo-2-pyrrolidinecarboxylate; (4R)-Boc-4-(4-methylbenzyl)-Pyr-OBzl; (2S,4R)-1-Boc-4-(4-甲基苄基)-5-氧代-2-吡咯烷羧酸苄酯; (4R)-Boc-4-(4-甲基苄基)-L-焦谷氨酸苄酯; (4R)-Boc-4-(4-甲基苄基)-Pyr-OBzl

Database IDs

• CAS Number: 401813-50-1
• PubChem SID: 162246208; 24881666
• PubChem CID: 16217504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.277337
• LogD (pH = 7.4): 5.277337
• Log P: 5.277337
• Molar Refractivity: 116.7763 cm^3
• Polarizability: 45.794006 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C25H29NO5

DETAILS

Sigma Aldrich - 59703

Packaging
500 mg in poly bottle