1-tert-butyl 2-methyl (2S,4S)-4-(benzoyloxy)pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 291218
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: O=C(N1[C@H](C(=O)OC)C[C@H](OC(=O)c2ccccc2)C1)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C18H23NO6/c1-18(2,3)25-17(22)19-11-13(10-14(19)16(21)23-4)24-15(20)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: HCMBKFLKTBCNNU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-(benzoyloxy)pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-(benzoyloxy)pyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4S)-1-tert-Butyl 2-methyl 4-(benzoyloxy)pyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 121147-94-2
• PubChem SID: 180676749
• PubChem CID: 10760219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.679548
• LogD (pH = 7.4): 2.679548
• Log P: 2.679548
• Molar Refractivity: 88.9684 cm^3
• Polarizability: 35.17164 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%