1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 63320
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(OC(C)(C)C)N1CC[C@@H](C(=O)OC)C1
• Canonical SMILES: COC(=O)[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3/t8-/m1/s1
• InChIKey: LIWFYAVKYUQMRE-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate
• Synonyms: O1-tert-Butyl O3-methyl (3R)-pyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 441717-40-4
• MDL Number: MFCD09954284
• PubChem SID: 162029059
• PubChem CID: 1514346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0206581
• LogD (pH = 7.4): 1.0206581
• Log P: 1.0206581
• Molar Refractivity: 58.0845 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%