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

• ChemBase ID: 293837
• Molecular Formular: C12H21NO7S
• Molecular Mass: 323.36264
• Monoisotopic Mass: 323.10387302
• SMILES: O=C(N1[C@H](C(=O)OC)C[C@@H](OS(=O)(=O)C)C1)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OS(=O)(=O)C
• InChI: InChI=1S/C12H21NO7S/c1-12(2,3)19-11(15)13-7-8(20-21(5,16)17)6-9(13)10(14)18-4/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
• InChIKey: QXGDJXLJHBZELB-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84520-67-2
• MDL Number: MFCD04115796
• PubChem SID: 180679368
• PubChem CID: 14772682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12041231
• LogD (pH = 7.4): 0.12041231
• Log P: 0.12041231
• Molar Refractivity: 71.8989 cm^3
• Polarizability: 29.878891 Å^3
• Polar Surface Area: 99.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%