1-tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 63698
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1(C(=O)OC)N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h8H,5-7H2,1-4H3
• InChIKey: WVDGSSCWFMSRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl pyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 145681-01-2
• MDL Number: MFCD03762834
• PubChem SID: 162029437
• PubChem CID: 394147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3319457
• LogD (pH = 7.4): 1.3319457
• Log P: 1.3319457
• Molar Refractivity: 57.8285 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%